REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zum_1_J DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGX XXXXXXXXXX DATA SEQUENCE XXXXXXXRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSXXG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYXXXXXXXE LGEYGLQAYT KVKTVTVKVP QKNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.555 177.584 -0.048 0.000 1.274 7 A CA 0.000 52.039 52.037 0.004 0.000 0.836 7 A CB 0.000 19.011 19.000 0.018 0.000 0.831 8 V N 3.259 123.110 119.914 -0.105 0.000 2.638 8 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 8 V C -2.221 173.754 176.094 -0.198 0.000 1.052 8 V CA -1.426 60.692 62.300 -0.304 0.000 0.885 8 V CB 1.791 33.473 31.823 -0.235 0.000 0.999 8 V HN 0.873 nan 8.190 nan 0.000 0.424 9 P HA 0.380 nan 4.420 nan 0.000 0.271 9 P C -0.310 176.997 177.300 0.012 0.000 1.218 9 P CA -0.107 62.949 63.100 -0.074 0.000 0.780 9 P CB 0.526 32.211 31.700 -0.025 0.000 0.901 10 A N 4.158 126.970 122.820 -0.012 0.000 2.511 10 A HA 0.358 4.678 4.320 -0.000 0.000 0.242 10 A C -1.812 175.690 177.584 -0.136 0.000 1.069 10 A CA -0.660 51.340 52.037 -0.062 0.000 0.763 10 A CB -0.917 18.048 19.000 -0.058 0.000 1.001 10 A HN 0.438 nan 8.150 nan 0.000 0.498 11 P HA 0.188 nan 4.420 nan 0.000 0.287 11 P C -0.995 176.088 177.300 -0.361 0.000 1.270 11 P CA -0.786 62.008 63.100 -0.511 0.000 0.844 11 P CB 1.012 32.008 31.700 -1.173 0.000 1.068 12 N N 2.060 120.603 118.700 -0.261 0.000 2.439 12 N HA 0.017 4.757 4.740 -0.000 0.000 0.243 12 N C 0.918 176.132 175.510 -0.493 0.000 1.088 12 N CA 0.170 53.070 53.050 -0.250 0.000 0.940 12 N CB 0.334 38.771 38.487 -0.084 0.000 1.180 12 N HN 0.260 nan 8.380 nan 0.000 0.505 13 Q N 1.401 120.772 119.800 -0.715 0.000 2.508 13 Q HA -0.150 4.190 4.340 -0.000 0.000 0.214 13 Q C -0.172 175.391 176.000 -0.728 0.000 0.979 13 Q CA 0.893 55.933 55.803 -1.272 0.000 0.911 13 Q CB 0.196 28.392 28.738 -0.902 0.000 0.969 13 Q HN 0.532 nan 8.270 nan 0.000 0.504 14 Q N 0.488 120.062 119.800 -0.377 0.000 3.230 14 Q HA 0.185 4.525 4.340 -0.000 0.000 0.303 14 Q C -2.570 173.363 176.000 -0.112 0.000 0.884 14 Q CA -1.988 53.699 55.803 -0.193 0.000 0.859 14 Q CB 1.001 29.647 28.738 -0.153 0.000 1.432 14 Q HN -0.026 nan 8.270 nan 0.000 0.403 15 P HA 0.007 nan 4.420 nan 0.000 0.268 15 P C -0.352 176.972 177.300 0.040 0.000 1.205 15 P CA -0.045 63.081 63.100 0.043 0.000 0.771 15 P CB 0.992 32.688 31.700 -0.007 0.000 0.858 16 E N 1.404 121.647 120.200 0.071 0.000 2.366 16 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 16 E C -0.821 175.646 176.600 -0.222 0.000 1.051 16 E CA -0.666 55.617 56.400 -0.196 0.000 0.884 16 E CB 0.756 30.186 29.700 -0.450 0.000 1.006 16 E HN 0.144 nan 8.360 nan 0.000 0.417 17 V N 5.944 125.667 119.914 -0.319 0.000 2.370 17 V HA 0.124 4.244 4.120 -0.000 0.000 0.279 17 V C -0.036 175.847 176.094 -0.351 0.000 1.029 17 V CA -0.111 62.085 62.300 -0.172 0.000 0.870 17 V CB 0.826 32.587 31.823 -0.104 0.000 0.984 17 V HN 0.703 nan 8.190 nan 0.000 0.451 18 F N 1.936 121.893 119.950 0.010 0.000 2.678 18 F HA 0.240 4.767 4.527 -0.000 0.000 0.291 18 F C 0.989 176.673 175.800 -0.194 0.000 1.123 18 F CA -0.088 57.879 58.000 -0.055 0.000 1.395 18 F CB 0.269 39.275 39.000 0.009 0.000 1.121 18 F HN 0.368 nan 8.300 nan 0.000 0.592 19 C N 2.035 121.318 119.300 -0.027 0.000 2.364 19 C HA 0.456 4.916 4.460 -0.000 0.000 0.324 19 C C 0.335 175.182 174.990 -0.238 0.000 1.234 19 C CA -0.874 57.897 59.018 -0.411 0.000 1.417 19 C CB 0.529 27.947 27.740 -0.536 0.000 2.101 19 C HN 0.533 nan 8.230 nan 0.000 0.466 20 N N 1.274 119.824 118.700 -0.250 0.000 2.381 20 N HA 0.068 4.808 4.740 -0.000 0.000 0.257 20 N C -0.472 175.032 175.510 -0.010 0.000 1.409 20 N CA -0.257 52.732 53.050 -0.102 0.000 0.836 20 N CB 0.087 38.500 38.487 -0.124 0.000 1.384 20 N HN 0.799 nan 8.380 nan 0.000 0.490 21 Q N -0.257 119.618 119.800 0.125 0.000 2.962 21 Q HA 0.541 4.881 4.340 -0.000 0.000 0.282 21 Q C -0.404 175.901 176.000 0.509 0.000 1.058 21 Q CA -1.051 54.941 55.803 0.314 0.000 0.854 21 Q CB 1.605 30.568 28.738 0.374 0.000 1.441 21 Q HN 0.040 nan 8.270 nan 0.000 0.497 22 I N 1.448 122.264 120.570 0.411 0.000 2.441 22 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 22 I C -0.505 175.771 176.117 0.267 0.000 1.049 22 I CA 0.115 61.588 61.300 0.288 0.000 1.381 22 I CB -0.067 38.016 38.000 0.139 0.000 1.409 22 I HN 0.482 nan 8.210 nan 0.000 0.523 23 F N 8.004 127.894 119.950 -0.101 0.000 2.334 23 F HA 0.565 5.092 4.527 -0.000 0.000 0.367 23 F C -0.352 175.258 175.800 -0.317 0.000 1.115 23 F CA -0.437 57.288 58.000 -0.459 0.000 1.116 23 F CB 0.440 39.044 39.000 -0.660 0.000 1.230 23 F HN 0.230 nan 8.300 nan 0.000 0.484 24 I N 5.613 125.794 120.570 -0.648 0.000 2.534 24 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 24 I C -0.372 175.426 176.117 -0.532 0.000 1.077 24 I CA -1.040 59.928 61.300 -0.554 0.000 1.051 24 I CB 1.790 39.443 38.000 -0.578 0.000 1.234 24 I HN 0.492 nan 8.210 nan 0.000 0.425 25 N N 4.800 123.225 118.700 -0.458 0.000 2.740 25 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 25 N C 0.034 175.285 175.510 -0.431 0.000 1.062 25 N CA 1.188 54.041 53.050 -0.328 0.000 0.704 25 N CB -1.049 37.337 38.487 -0.168 0.000 0.968 25 N HN 0.934 nan 8.380 nan 0.000 0.547 26 N N -1.498 116.718 118.700 -0.808 0.000 2.714 26 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 26 N C -0.890 174.226 175.510 -0.656 0.000 1.117 26 N CA 1.252 53.843 53.050 -0.764 0.000 0.719 26 N CB -0.374 37.992 38.487 -0.202 0.000 1.081 26 N HN 0.622 nan 8.380 nan 0.000 0.557 27 E N -0.942 118.781 120.200 -0.795 0.000 2.369 27 E HA 0.391 4.741 4.350 -0.000 0.000 0.270 27 E C -1.043 175.268 176.600 -0.481 0.000 0.909 27 E CA -0.698 55.436 56.400 -0.444 0.000 0.775 27 E CB 1.126 30.695 29.700 -0.218 0.000 1.270 27 E HN 0.125 nan 8.360 nan 0.000 0.445 28 W N 1.716 123.016 121.300 -0.001 0.000 2.391 28 W HA 0.325 4.985 4.660 -0.000 0.000 0.311 28 W C 0.211 176.733 176.519 0.005 0.000 1.087 28 W CA -0.308 57.106 57.345 0.116 0.000 1.209 28 W CB 0.836 30.365 29.460 0.116 0.000 1.273 28 W HN 0.288 nan 8.180 nan 0.000 0.482 29 H N 1.737 120.933 119.070 0.209 0.000 2.690 29 H HA 0.252 4.808 4.556 -0.000 0.000 0.368 29 H C -0.652 174.756 175.328 0.134 0.000 1.150 29 H CA -1.139 54.982 56.048 0.121 0.000 1.174 29 H CB 2.095 31.881 29.762 0.040 0.000 1.684 29 H HN 0.221 nan 8.280 nan 0.000 0.538 30 D N 0.672 121.198 120.400 0.211 0.000 2.354 30 D HA 0.284 4.924 4.640 -0.000 0.000 0.247 30 D C 0.307 176.684 176.300 0.128 0.000 1.138 30 D CA -0.419 53.665 54.000 0.140 0.000 0.958 30 D CB 1.200 42.054 40.800 0.090 0.000 1.144 30 D HN 0.606 nan 8.370 nan 0.000 0.458 31 A N 0.580 123.455 122.820 0.092 0.000 2.425 31 A HA 0.125 4.445 4.320 -0.000 0.000 0.242 31 A C 1.521 179.141 177.584 0.061 0.000 1.077 31 A CA -0.450 51.629 52.037 0.070 0.000 0.781 31 A CB 0.317 19.350 19.000 0.055 0.000 1.020 31 A HN 0.406 nan 8.150 nan 0.000 0.494 32 V N 2.067 122.011 119.914 0.049 0.000 2.392 32 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 32 V C 2.616 178.733 176.094 0.039 0.000 1.059 32 V CA 2.710 65.036 62.300 0.044 0.000 1.051 32 V CB -0.853 30.990 31.823 0.033 0.000 0.658 32 V HN 1.101 nan 8.190 nan 0.000 0.455 33 S N -1.025 114.696 115.700 0.036 0.000 2.562 33 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 33 S C 1.228 175.850 174.600 0.036 0.000 0.975 33 S CA 0.100 58.321 58.200 0.034 0.000 0.918 33 S CB -0.048 63.171 63.200 0.033 0.000 0.772 33 S HN 0.516 nan 8.310 nan 0.000 0.531 34 R N -0.093 120.431 120.500 0.041 0.000 3.994 34 R HA -0.114 4.226 4.340 -0.000 0.000 0.403 34 R C -0.561 175.762 176.300 0.038 0.000 1.126 34 R CA 1.197 57.321 56.100 0.040 0.000 1.143 34 R CB -2.495 27.826 30.300 0.034 0.000 1.695 34 R HN 0.598 nan 8.270 nan 0.000 0.555 35 K N 0.820 121.245 120.400 0.042 0.000 2.219 35 K HA 0.337 4.657 4.320 -0.000 0.000 0.258 35 K C 0.703 177.335 176.600 0.054 0.000 1.008 35 K CA 0.504 56.820 56.287 0.050 0.000 0.928 35 K CB 0.833 33.365 32.500 0.053 0.000 0.983 35 K HN 0.106 nan 8.250 nan 0.000 0.484 36 T N 1.475 116.069 114.554 0.066 0.000 2.923 36 T HA 0.564 4.914 4.350 -0.000 0.000 0.311 36 T C -1.622 173.148 174.700 0.118 0.000 1.183 36 T CA -0.924 61.202 62.100 0.043 0.000 1.020 36 T CB 0.510 69.364 68.868 -0.023 0.000 1.165 36 T HN 0.440 nan 8.240 nan 0.000 0.482 37 F N 3.184 123.130 119.950 -0.008 0.000 2.538 37 F HA 0.929 5.456 4.527 -0.000 0.000 0.325 37 F C -2.855 172.983 175.800 0.064 0.000 1.066 37 F CA -2.858 55.180 58.000 0.063 0.000 0.946 37 F CB 1.407 40.472 39.000 0.110 0.000 1.199 37 F HN 0.279 nan 8.300 nan 0.000 0.473 38 P HA 0.171 nan 4.420 nan 0.000 0.288 38 P C -0.976 176.403 177.300 0.131 0.000 1.267 38 P CA -0.194 62.941 63.100 0.057 0.000 0.815 38 P CB 1.928 33.680 31.700 0.086 0.000 0.989 39 T N 1.980 116.543 114.554 0.015 0.000 2.797 39 T HA 0.397 4.747 4.350 -0.000 0.000 0.279 39 T C -0.497 174.223 174.700 0.034 0.000 0.991 39 T CA -0.499 61.643 62.100 0.070 0.000 0.979 39 T CB 0.345 69.229 68.868 0.027 0.000 0.943 39 T HN 0.071 nan 8.240 nan 0.000 0.444 40 V N 5.531 125.471 119.914 0.044 0.000 2.612 40 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 40 V C 0.474 176.564 176.094 -0.007 0.000 1.046 40 V CA -1.123 61.190 62.300 0.021 0.000 0.946 40 V CB 1.725 33.580 31.823 0.052 0.000 1.003 40 V HN 0.866 nan 8.190 nan 0.000 0.459 41 N N 5.757 124.437 118.700 -0.034 0.000 2.415 41 N HA 0.231 4.971 4.740 -0.000 0.000 0.246 41 N C -1.317 174.114 175.510 -0.131 0.000 1.078 41 N CA -2.093 50.921 53.050 -0.059 0.000 0.942 41 N CB 1.603 40.065 38.487 -0.041 0.000 1.140 41 N HN 0.326 nan 8.380 nan 0.000 0.501 42 P HA -0.081 nan 4.420 nan 0.000 0.221 42 P C 0.713 177.693 177.300 -0.533 0.000 1.145 42 P CA 0.867 63.810 63.100 -0.262 0.000 0.795 42 P CB 0.440 32.060 31.700 -0.133 0.000 0.775 43 S N -0.629 114.874 115.700 -0.329 0.000 2.436 43 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 43 S C 1.795 176.330 174.600 -0.108 0.000 1.014 43 S CA 1.813 59.885 58.200 -0.215 0.000 0.950 43 S CB -0.571 62.638 63.200 0.014 0.000 0.784 43 S HN 0.467 nan 8.310 nan 0.000 0.504 44 T N -3.607 110.835 114.554 -0.186 0.000 2.958 44 T HA 0.460 4.810 4.350 -0.000 0.000 0.256 44 T C 1.447 176.006 174.700 -0.235 0.000 0.983 44 T CA 0.745 62.757 62.100 -0.147 0.000 0.924 44 T CB 0.421 69.246 68.868 -0.072 0.000 1.136 44 T HN 0.457 nan 8.240 nan 0.000 0.506 45 G N 1.545 110.140 108.800 -0.342 0.000 2.162 45 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 45 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 45 G C -0.230 174.608 174.900 -0.105 0.000 0.976 45 G CA 0.273 45.196 45.100 -0.294 0.000 0.655 45 G HN 0.678 nan 8.290 nan 0.000 0.533 46 E N -0.428 119.718 120.200 -0.089 0.000 2.248 46 E HA 0.515 4.865 4.350 -0.000 0.000 0.272 46 E C 0.297 176.879 176.600 -0.030 0.000 1.008 46 E CA -0.905 55.467 56.400 -0.046 0.000 0.856 46 E CB 2.100 31.773 29.700 -0.045 0.000 1.120 46 E HN 0.069 nan 8.360 nan 0.000 0.397 47 V N 3.430 123.334 119.914 -0.018 0.000 2.572 47 V HA -0.020 4.100 4.120 -0.000 0.000 0.291 47 V C 1.271 177.349 176.094 -0.027 0.000 1.039 47 V CA 0.519 62.811 62.300 -0.013 0.000 1.055 47 V CB 0.511 32.330 31.823 -0.007 0.000 0.969 47 V HN 0.684 nan 8.190 nan 0.000 0.482 48 I N 3.616 124.169 120.570 -0.030 0.000 2.296 48 I HA 0.041 4.211 4.170 -0.000 0.000 0.242 48 I C 0.983 177.066 176.117 -0.057 0.000 1.087 48 I CA 1.355 62.631 61.300 -0.041 0.000 1.393 48 I CB 0.304 38.283 38.000 -0.035 0.000 1.093 48 I HN 0.890 nan 8.210 nan 0.000 0.421 49 C N -2.085 117.175 119.300 -0.067 0.000 3.249 49 C HA 0.521 4.981 4.460 -0.000 0.000 0.350 49 C C -1.027 173.894 174.990 -0.115 0.000 1.431 49 C CA -1.089 57.877 59.018 -0.088 0.000 1.209 49 C CB 1.169 28.848 27.740 -0.101 0.000 1.546 49 C HN 0.162 nan 8.230 nan 0.000 0.450 50 Q N 0.381 120.104 119.800 -0.129 0.000 2.230 50 Q HA 0.825 5.165 4.340 -0.000 0.000 0.248 50 Q C -0.705 175.141 176.000 -0.256 0.000 0.915 50 Q CA -0.350 55.351 55.803 -0.169 0.000 0.900 50 Q CB 1.680 30.356 28.738 -0.103 0.000 1.229 50 Q HN 0.790 nan 8.270 nan 0.000 0.439 51 V N 1.505 121.149 119.914 -0.450 0.000 2.709 51 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 51 V C -0.663 175.190 176.094 -0.402 0.000 1.062 51 V CA -1.362 60.629 62.300 -0.515 0.000 0.901 51 V CB 1.889 33.180 31.823 -0.887 0.000 1.003 51 V HN 0.912 nan 8.190 nan 0.000 0.425 52 A N 2.622 125.365 122.820 -0.129 0.000 2.548 52 A HA 0.184 4.504 4.320 -0.000 0.000 0.247 52 A C 0.400 178.055 177.584 0.118 0.000 1.067 52 A CA 0.301 52.347 52.037 0.015 0.000 0.757 52 A CB -0.103 18.950 19.000 0.089 0.000 0.996 52 A HN 0.879 nan 8.150 nan 0.000 0.504 53 E N 3.059 123.342 120.200 0.139 0.000 1.936 53 E HA 0.334 4.684 4.350 -0.000 0.000 0.267 53 E C 0.598 177.201 176.600 0.005 0.000 1.076 53 E CA -0.273 56.199 56.400 0.120 0.000 0.870 53 E CB 0.270 29.979 29.700 0.015 0.000 1.093 53 E HN 0.795 nan 8.360 nan 0.000 0.411 54 G N 3.622 112.432 108.800 0.018 0.000 2.442 54 G HA2 0.046 4.006 3.960 -0.000 0.000 0.249 54 G HA3 0.046 4.006 3.960 -0.000 0.000 0.249 54 G C -0.272 174.610 174.900 -0.030 0.000 1.263 54 G CA -0.245 44.859 45.100 0.008 0.000 0.846 54 G HN 0.552 nan 8.290 nan 0.000 0.555 55 D N 0.026 120.423 120.400 -0.006 0.000 2.801 55 D HA 0.215 4.855 4.640 -0.000 0.000 0.277 55 D C 1.345 177.656 176.300 0.018 0.000 1.125 55 D CA -0.810 53.192 54.000 0.002 0.000 1.102 55 D CB 1.686 42.491 40.800 0.008 0.000 1.400 55 D HN 0.274 nan 8.370 nan 0.000 0.601 56 K N 0.349 120.766 120.400 0.027 0.000 2.044 56 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 56 K C 1.647 178.272 176.600 0.042 0.000 1.049 56 K CA 1.798 58.108 56.287 0.039 0.000 0.927 56 K CB -0.016 32.505 32.500 0.034 0.000 0.713 56 K HN 0.342 nan 8.250 nan 0.000 0.443 57 E N 0.137 120.355 120.200 0.030 0.000 2.110 57 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 57 E C 1.412 178.020 176.600 0.013 0.000 0.988 57 E CA 1.604 58.019 56.400 0.026 0.000 0.804 57 E CB 0.120 29.833 29.700 0.022 0.000 0.745 57 E HN 0.379 nan 8.360 nan 0.000 0.458 58 D N -0.164 120.240 120.400 0.006 0.000 2.149 58 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 58 D C 2.057 178.339 176.300 -0.030 0.000 0.972 58 D CA 0.803 54.793 54.000 -0.017 0.000 0.835 58 D CB 0.055 40.853 40.800 -0.003 0.000 0.966 58 D HN 0.142 nan 8.370 nan 0.000 0.476 59 V N 1.408 121.319 119.914 -0.004 0.000 2.427 59 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 59 V C 2.142 178.219 176.094 -0.029 0.000 1.051 59 V CA 1.803 64.097 62.300 -0.010 0.000 1.048 59 V CB -0.474 31.366 31.823 0.029 0.000 0.666 59 V HN 0.071 nan 8.190 nan 0.000 0.456 60 D N -0.130 120.289 120.400 0.032 0.000 2.117 60 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 60 D C 2.215 178.503 176.300 -0.019 0.000 0.987 60 D CA 1.266 55.304 54.000 0.064 0.000 0.829 60 D CB -0.026 40.851 40.800 0.127 0.000 0.961 60 D HN 0.376 nan 8.370 nan 0.000 0.460 61 K N -0.047 120.328 120.400 -0.042 0.000 2.057 61 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 61 K C 2.166 178.693 176.600 -0.122 0.000 1.049 61 K CA 1.078 57.317 56.287 -0.081 0.000 0.931 61 K CB -0.124 32.308 32.500 -0.114 0.000 0.714 61 K HN 0.122 nan 8.250 nan 0.000 0.440 62 A N 1.020 123.760 122.820 -0.133 0.000 1.902 62 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 62 A C 2.377 179.874 177.584 -0.144 0.000 1.181 62 A CA 1.427 53.377 52.037 -0.145 0.000 0.623 62 A CB -0.673 18.256 19.000 -0.118 0.000 0.818 62 A HN 0.069 nan 8.150 nan 0.000 0.443 63 V N 0.610 120.414 119.914 -0.184 0.000 2.343 63 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 63 V C 2.496 178.501 176.094 -0.149 0.000 1.051 63 V CA 2.107 64.257 62.300 -0.250 0.000 1.036 63 V CB -0.639 30.825 31.823 -0.600 0.000 0.654 63 V HN 0.437 nan 8.190 nan 0.000 0.451 64 K N 0.643 120.983 120.400 -0.101 0.000 2.057 64 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 64 K C 2.333 178.911 176.600 -0.037 0.000 1.049 64 K CA 1.652 57.915 56.287 -0.041 0.000 0.931 64 K CB -0.819 31.667 32.500 -0.023 0.000 0.714 64 K HN 0.479 nan 8.250 nan 0.000 0.440 65 A N 1.603 124.382 122.820 -0.068 0.000 1.902 65 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 65 A C 2.460 180.017 177.584 -0.045 0.000 1.181 65 A CA 2.114 54.110 52.037 -0.069 0.000 0.623 65 A CB -0.628 18.299 19.000 -0.122 0.000 0.818 65 A HN 0.314 nan 8.150 nan 0.000 0.443 66 A N -0.200 122.586 122.820 -0.057 0.000 1.877 66 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 66 A C 2.182 179.797 177.584 0.051 0.000 1.186 66 A CA 2.172 54.192 52.037 -0.029 0.000 0.620 66 A CB -0.490 18.467 19.000 -0.071 0.000 0.822 66 A HN 0.448 nan 8.150 nan 0.000 0.443 67 R N 0.318 120.840 120.500 0.037 0.000 2.091 67 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 67 R C 2.105 178.492 176.300 0.144 0.000 1.136 67 R CA 2.118 58.281 56.100 0.106 0.000 0.959 67 R CB -0.977 29.362 30.300 0.064 0.000 0.856 67 R HN 0.417 nan 8.270 nan 0.000 0.437 68 A N 0.011 122.883 122.820 0.085 0.000 1.898 68 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 68 A C 2.335 179.981 177.584 0.104 0.000 1.181 68 A CA 1.695 53.778 52.037 0.077 0.000 0.620 68 A CB -1.003 18.020 19.000 0.039 0.000 0.819 68 A HN 0.473 nan 8.150 nan 0.000 0.442 69 A N -2.063 120.825 122.820 0.113 0.000 2.067 69 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 69 A C 1.768 179.519 177.584 0.278 0.000 1.158 69 A CA 1.296 53.422 52.037 0.148 0.000 0.661 69 A CB -0.546 18.499 19.000 0.075 0.000 0.801 69 A HN 0.600 nan 8.150 nan 0.000 0.452 70 F N 0.351 120.378 119.950 0.129 0.000 2.765 70 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 70 F C 0.724 176.598 175.800 0.124 0.000 1.111 70 F CA -0.224 57.879 58.000 0.172 0.000 1.359 70 F CB 0.108 39.193 39.000 0.143 0.000 1.097 70 F HN 0.099 nan 8.300 nan 0.000 0.577 71 Q N 1.583 121.415 119.800 0.054 0.000 2.361 71 Q HA 0.019 4.359 4.340 -0.000 0.000 0.276 71 Q C -0.234 175.701 176.000 -0.108 0.000 1.022 71 Q CA -0.103 55.687 55.803 -0.022 0.000 0.898 71 Q CB 0.730 29.486 28.738 0.030 0.000 1.246 71 Q HN 0.217 nan 8.270 nan 0.000 0.410 72 L N 1.594 122.743 121.223 -0.122 0.000 2.540 72 L HA 0.163 4.503 4.340 -0.000 0.000 0.276 72 L C 1.265 178.098 176.870 -0.061 0.000 1.212 72 L CA 2.162 56.931 54.840 -0.118 0.000 0.893 72 L CB 0.082 42.091 42.059 -0.083 0.000 1.138 72 L HN 0.921 nan 8.230 nan 0.000 0.491 73 G N 1.882 110.648 108.800 -0.056 0.000 2.213 73 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 73 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 73 G C 0.353 175.250 174.900 -0.006 0.000 0.991 73 G CA 0.281 45.365 45.100 -0.026 0.000 0.629 73 G HN 1.079 nan 8.290 nan 0.000 0.517 74 S N 0.797 116.498 115.700 0.002 0.000 2.589 74 S HA 0.540 5.010 4.470 -0.000 0.000 0.265 74 S C -0.651 173.993 174.600 0.073 0.000 1.342 74 S CA -0.142 58.087 58.200 0.048 0.000 1.005 74 S CB 1.790 65.038 63.200 0.080 0.000 0.909 74 S HN 0.025 nan 8.310 nan 0.000 0.555 75 P HA -0.092 nan 4.420 nan 0.000 0.215 75 P C 1.252 178.681 177.300 0.215 0.000 1.153 75 P CA 1.151 64.331 63.100 0.133 0.000 0.853 75 P CB -0.092 31.693 31.700 0.141 0.000 0.788 76 W N 0.116 121.449 121.300 0.056 0.000 2.388 76 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 76 W C 1.657 178.213 176.519 0.062 0.000 1.212 76 W CA 0.637 58.035 57.345 0.089 0.000 1.271 76 W CB -0.061 29.479 29.460 0.134 0.000 1.126 76 W HN -0.156 nan 8.180 nan 0.000 0.535 77 R N 0.340 120.852 120.500 0.020 0.000 2.093 77 R HA -0.030 4.310 4.340 -0.000 0.000 0.224 77 R C 2.104 178.322 176.300 -0.136 0.000 1.101 77 R CA 0.953 56.962 56.100 -0.151 0.000 0.979 77 R CB -0.743 29.453 30.300 -0.173 0.000 0.877 77 R HN 0.292 nan 8.270 nan 0.000 0.441 78 R N -0.081 120.377 120.500 -0.069 0.000 2.193 78 R HA 0.129 4.469 4.340 -0.000 0.000 0.213 78 R C 1.140 177.400 176.300 -0.066 0.000 1.055 78 R CA -0.130 55.935 56.100 -0.058 0.000 0.995 78 R CB -0.104 30.178 30.300 -0.029 0.000 0.893 78 R HN 0.128 nan 8.270 nan 0.000 0.459 79 M N 2.321 121.880 119.600 -0.069 0.000 2.248 79 M HA -0.081 4.399 4.480 -0.000 0.000 0.343 79 M C -0.672 175.582 176.300 -0.077 0.000 1.243 79 M CA 0.548 55.814 55.300 -0.057 0.000 1.025 79 M CB 0.477 33.062 32.600 -0.023 0.000 1.759 79 M HN -0.049 nan 8.290 nan 0.000 0.452 80 D N 3.987 124.368 120.400 -0.032 0.000 2.443 80 D HA 0.084 4.724 4.640 -0.000 0.000 0.239 80 D C 0.803 177.102 176.300 -0.001 0.000 1.136 80 D CA 0.544 54.536 54.000 -0.012 0.000 0.879 80 D CB 1.041 41.846 40.800 0.008 0.000 1.195 80 D HN 0.778 nan 8.370 nan 0.000 0.443 81 A N 2.275 125.090 122.820 -0.008 0.000 1.908 81 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 81 A C 2.133 179.738 177.584 0.034 0.000 1.181 81 A CA 2.243 54.281 52.037 0.000 0.000 0.627 81 A CB -0.654 18.368 19.000 0.037 0.000 0.818 81 A HN 0.606 nan 8.150 nan 0.000 0.445 82 S N -1.117 114.613 115.700 0.051 0.000 2.399 82 S HA -0.264 4.206 4.470 -0.000 0.000 0.231 82 S C 1.850 176.492 174.600 0.071 0.000 1.022 82 S CA 1.685 59.919 58.200 0.057 0.000 0.983 82 S CB -0.708 62.525 63.200 0.054 0.000 0.803 82 S HN 0.728 nan 8.310 nan 0.000 0.480 83 H N 1.595 120.656 119.070 -0.015 0.000 2.428 83 H HA 0.230 4.786 4.556 -0.000 0.000 0.296 83 H C 2.311 177.636 175.328 -0.005 0.000 1.062 83 H CA 1.410 57.448 56.048 -0.017 0.000 1.350 83 H CB -0.078 29.668 29.762 -0.026 0.000 1.403 83 H HN 0.350 nan 8.280 nan 0.000 0.533 84 R N -0.762 119.731 120.500 -0.011 0.000 2.096 84 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 84 R C 2.474 178.808 176.300 0.057 0.000 1.127 84 R CA 1.012 57.127 56.100 0.025 0.000 0.968 84 R CB -0.429 29.855 30.300 -0.026 0.000 0.861 84 R HN 0.417 nan 8.270 nan 0.000 0.440 85 G N 1.159 109.979 108.800 0.033 0.000 2.402 85 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 85 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 85 G C 1.444 176.339 174.900 -0.008 0.000 1.162 85 G CA 0.183 45.310 45.100 0.045 0.000 0.777 85 G HN 0.123 nan 8.290 nan 0.000 0.539 86 R N 0.219 120.663 120.500 -0.093 0.000 2.081 86 R HA 0.069 4.409 4.340 -0.000 0.000 0.235 86 R C 2.638 178.827 176.300 -0.185 0.000 1.131 86 R CA 0.594 56.610 56.100 -0.140 0.000 0.960 86 R CB -1.142 29.036 30.300 -0.203 0.000 0.856 86 R HN 0.395 nan 8.270 nan 0.000 0.436 87 L N 0.483 121.515 121.223 -0.319 0.000 2.083 87 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 87 L C 2.483 179.314 176.870 -0.065 0.000 1.083 87 L CA 1.026 55.625 54.840 -0.403 0.000 0.752 87 L CB -0.411 41.124 42.059 -0.873 0.000 0.899 87 L HN 0.130 nan 8.230 nan 0.000 0.433 88 L N -0.555 120.748 121.223 0.133 0.000 2.056 88 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 88 L C 2.327 179.294 176.870 0.162 0.000 1.078 88 L CA 0.931 55.935 54.840 0.272 0.000 0.749 88 L CB -0.518 41.698 42.059 0.261 0.000 0.901 88 L HN 0.348 nan 8.230 nan 0.000 0.433 89 N N -0.035 118.716 118.700 0.086 0.000 2.244 89 N HA -0.189 4.551 4.740 -0.000 0.000 0.183 89 N C 1.944 177.487 175.510 0.056 0.000 1.016 89 N CA 0.919 54.007 53.050 0.062 0.000 0.866 89 N CB -0.130 38.376 38.487 0.031 0.000 0.980 89 N HN 0.165 nan 8.380 nan 0.000 0.430 90 R N 1.141 121.663 120.500 0.037 0.000 2.073 90 R HA 0.023 4.363 4.340 -0.000 0.000 0.229 90 R C 2.051 178.399 176.300 0.079 0.000 1.120 90 R CA 0.734 56.855 56.100 0.034 0.000 0.967 90 R CB -0.958 29.333 30.300 -0.014 0.000 0.862 90 R HN 0.156 nan 8.270 nan 0.000 0.436 91 L N 0.371 121.678 121.223 0.140 0.000 2.042 91 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 91 L C 2.080 179.018 176.870 0.112 0.000 1.076 91 L CA 2.257 57.196 54.840 0.165 0.000 0.749 91 L CB -0.963 41.250 42.059 0.257 0.000 0.893 91 L HN 0.267 nan 8.230 nan 0.000 0.432 92 A N -0.793 122.092 122.820 0.109 0.000 1.902 92 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 92 A C 2.014 179.641 177.584 0.073 0.000 1.181 92 A CA 1.905 53.996 52.037 0.090 0.000 0.623 92 A CB -0.842 18.213 19.000 0.093 0.000 0.818 92 A HN 0.554 nan 8.150 nan 0.000 0.443 93 D N 0.071 120.511 120.400 0.067 0.000 2.144 93 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 93 D C 1.967 178.304 176.300 0.062 0.000 0.984 93 D CA 0.990 55.025 54.000 0.057 0.000 0.834 93 D CB -0.314 40.515 40.800 0.048 0.000 0.955 93 D HN 0.462 nan 8.370 nan 0.000 0.465 94 L N 0.461 121.724 121.223 0.067 0.000 2.093 94 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 94 L C 2.535 179.461 176.870 0.094 0.000 1.085 94 L CA 0.663 55.545 54.840 0.070 0.000 0.755 94 L CB -0.253 41.841 42.059 0.059 0.000 0.904 94 L HN 0.005 nan 8.230 nan 0.000 0.435 95 I N -0.261 120.365 120.570 0.093 0.000 2.315 95 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 95 I C 2.560 178.731 176.117 0.090 0.000 1.117 95 I CA 1.207 62.572 61.300 0.109 0.000 1.404 95 I CB -0.172 37.880 38.000 0.086 0.000 1.071 95 I HN 0.326 nan 8.210 nan 0.000 0.419 96 E N 1.185 121.425 120.200 0.066 0.000 2.150 96 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 96 E C 2.371 179.014 176.600 0.071 0.000 0.985 96 E CA 0.739 57.167 56.400 0.047 0.000 0.814 96 E CB 0.044 29.768 29.700 0.040 0.000 0.752 96 E HN 0.270 nan 8.360 nan 0.000 0.466 97 R N 0.374 120.923 120.500 0.083 0.000 2.081 97 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 97 R C 0.433 176.802 176.300 0.115 0.000 1.131 97 R CA 1.778 57.931 56.100 0.088 0.000 0.960 97 R CB 0.071 30.416 30.300 0.076 0.000 0.856 97 R HN 0.115 nan 8.270 nan 0.000 0.436 98 D N -0.223 120.266 120.400 0.148 0.000 2.395 98 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 98 D C 1.110 177.539 176.300 0.215 0.000 1.146 98 D CA -0.028 54.093 54.000 0.202 0.000 0.830 98 D CB 0.194 41.174 40.800 0.300 0.000 0.958 98 D HN 0.231 nan 8.370 nan 0.000 0.501 99 R N 0.414 121.002 120.500 0.147 0.000 2.096 99 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 99 R C 1.495 177.902 176.300 0.179 0.000 1.139 99 R CA 1.645 57.788 56.100 0.072 0.000 0.952 99 R CB -0.075 30.182 30.300 -0.071 0.000 0.854 99 R HN -0.007 nan 8.270 nan 0.000 0.436 100 T N -0.020 114.738 114.554 0.340 0.000 2.708 100 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 100 T C 1.390 176.318 174.700 0.380 0.000 1.037 100 T CA 1.671 64.058 62.100 0.478 0.000 1.146 100 T CB -0.511 68.593 68.868 0.392 0.000 0.865 100 T HN 0.425 nan 8.240 nan 0.000 0.435 101 Y N 1.537 121.934 120.300 0.162 0.000 2.145 101 Y HA -0.035 4.515 4.550 -0.000 0.000 0.286 101 Y C 2.021 177.964 175.900 0.072 0.000 1.145 101 Y CA 1.064 59.213 58.100 0.080 0.000 1.148 101 Y CB -0.538 37.902 38.460 -0.033 0.000 0.981 101 Y HN 0.113 nan 8.280 nan 0.000 0.507 102 L N -0.214 121.006 121.223 -0.004 0.000 2.083 102 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 102 L C 2.755 179.594 176.870 -0.051 0.000 1.083 102 L CA 1.182 55.966 54.840 -0.094 0.000 0.752 102 L CB -0.835 41.274 42.059 0.084 0.000 0.899 102 L HN 0.386 nan 8.230 nan 0.000 0.433 103 A N -0.338 122.525 122.820 0.072 0.000 1.969 103 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 103 A C 2.465 180.198 177.584 0.247 0.000 1.169 103 A CA 1.560 53.662 52.037 0.109 0.000 0.635 103 A CB -0.533 18.521 19.000 0.089 0.000 0.810 103 A HN 0.412 nan 8.150 nan 0.000 0.445 104 A N -0.590 122.441 122.820 0.352 0.000 1.897 104 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 104 A C 2.063 179.754 177.584 0.178 0.000 1.181 104 A CA 1.528 53.818 52.037 0.422 0.000 0.620 104 A CB -0.568 18.597 19.000 0.275 0.000 0.821 104 A HN 0.580 nan 8.150 nan 0.000 0.443 105 L N 0.060 121.218 121.223 -0.109 0.000 2.083 105 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 105 L C 2.200 179.031 176.870 -0.066 0.000 1.083 105 L CA 2.637 57.372 54.840 -0.175 0.000 0.752 105 L CB -0.645 41.149 42.059 -0.441 0.000 0.899 105 L HN 0.518 nan 8.230 nan 0.000 0.433 106 E N -1.097 119.072 120.200 -0.051 0.000 2.051 106 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 106 E C 2.047 178.609 176.600 -0.063 0.000 0.991 106 E CA 2.029 58.403 56.400 -0.043 0.000 0.799 106 E CB -0.351 29.328 29.700 -0.036 0.000 0.748 106 E HN 0.471 nan 8.360 nan 0.000 0.449 107 T N 0.757 115.267 114.554 -0.075 0.000 2.746 107 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 107 T C 1.724 176.306 174.700 -0.197 0.000 1.039 107 T CA 1.183 63.153 62.100 -0.216 0.000 1.142 107 T CB -0.369 68.223 68.868 -0.461 0.000 0.866 107 T HN 0.116 nan 8.240 nan 0.000 0.444 108 L N 1.222 122.430 121.223 -0.024 0.000 2.012 108 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 108 L C 2.067 178.935 176.870 -0.004 0.000 1.073 108 L CA 1.910 56.800 54.840 0.082 0.000 0.748 108 L CB -0.424 41.729 42.059 0.157 0.000 0.891 108 L HN 0.089 nan 8.230 nan 0.000 0.431 109 D N -1.596 118.790 120.400 -0.023 0.000 2.183 109 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 109 D C 1.921 178.190 176.300 -0.052 0.000 0.962 109 D CA 0.800 54.783 54.000 -0.028 0.000 0.849 109 D CB 0.002 40.796 40.800 -0.009 0.000 0.978 109 D HN 0.421 nan 8.370 nan 0.000 0.488 110 N N -0.682 117.974 118.700 -0.073 0.000 2.387 110 N HA -0.029 4.711 4.740 -0.000 0.000 0.176 110 N C 1.373 176.800 175.510 -0.139 0.000 1.022 110 N CA 1.634 54.627 53.050 -0.094 0.000 0.883 110 N CB 0.812 39.245 38.487 -0.091 0.000 1.019 110 N HN 0.255 nan 8.380 nan 0.000 0.435 111 G N 1.371 110.076 108.800 -0.160 0.000 2.238 111 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 111 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 111 G C -0.049 174.742 174.900 -0.182 0.000 0.996 111 G CA 0.383 45.369 45.100 -0.190 0.000 0.632 111 G HN 0.686 nan 8.290 nan 0.000 0.503 112 K N 1.119 121.414 120.400 -0.176 0.000 2.355 112 K HA 0.477 4.797 4.320 -0.000 0.000 0.270 112 K C -2.658 173.861 176.600 -0.134 0.000 1.003 112 K CA -1.286 54.907 56.287 -0.156 0.000 0.957 112 K CB 0.487 32.875 32.500 -0.187 0.000 0.939 112 K HN 0.058 nan 8.250 nan 0.000 0.482 113 P HA -0.138 nan 4.420 nan 0.000 0.260 113 P C -0.317 176.973 177.300 -0.017 0.000 1.172 113 P CA 0.129 63.214 63.100 -0.026 0.000 0.760 113 P CB 0.070 31.795 31.700 0.042 0.000 0.773 114 Y N 5.117 125.328 120.300 -0.150 0.000 2.151 114 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 114 Y C 1.881 177.822 175.900 0.069 0.000 1.166 114 Y CA 1.793 59.852 58.100 -0.068 0.000 1.163 114 Y CB -0.834 37.622 38.460 -0.007 0.000 0.974 114 Y HN 0.097 nan 8.280 nan 0.000 0.511 115 V N 0.390 120.305 119.914 0.002 0.000 2.392 115 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 115 V C 2.322 178.408 176.094 -0.013 0.000 1.059 115 V CA 1.828 64.107 62.300 -0.036 0.000 1.051 115 V CB -0.638 31.233 31.823 0.079 0.000 0.658 115 V HN 0.452 nan 8.190 nan 0.000 0.455 116 I N -0.353 120.236 120.570 0.033 0.000 2.286 116 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 116 I C 2.574 178.720 176.117 0.048 0.000 1.104 116 I CA 1.350 62.711 61.300 0.102 0.000 1.397 116 I CB -1.467 36.633 38.000 0.168 0.000 1.072 116 I HN 0.264 nan 8.210 nan 0.000 0.417 117 S N 0.275 115.954 115.700 -0.035 0.000 2.370 117 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 117 S C 2.040 176.589 174.600 -0.085 0.000 1.033 117 S CA 1.487 59.653 58.200 -0.056 0.000 1.011 117 S CB -0.534 62.621 63.200 -0.075 0.000 0.852 117 S HN 0.461 nan 8.310 nan 0.000 0.457 118 Y N 1.539 121.656 120.300 -0.305 0.000 2.153 118 Y HA 0.049 4.599 4.550 -0.000 0.000 0.289 118 Y C 1.921 177.755 175.900 -0.110 0.000 1.127 118 Y CA 1.323 59.263 58.100 -0.265 0.000 1.131 118 Y CB -0.163 37.998 38.460 -0.498 0.000 0.995 118 Y HN 0.107 nan 8.280 nan 0.000 0.505 119 L N -1.315 119.996 121.223 0.147 0.000 2.240 119 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 119 L C 1.625 178.534 176.870 0.064 0.000 1.106 119 L CA 0.346 55.264 54.840 0.130 0.000 0.793 119 L CB -0.165 41.986 42.059 0.153 0.000 0.927 119 L HN 0.166 nan 8.230 nan 0.000 0.446 120 V N -1.126 118.832 119.914 0.074 0.000 2.784 120 V HA -0.036 4.084 4.120 -0.000 0.000 0.231 120 V C 1.635 177.767 176.094 0.064 0.000 1.128 120 V CA 0.834 63.195 62.300 0.102 0.000 1.178 120 V CB -0.272 31.681 31.823 0.216 0.000 0.943 120 V HN 0.170 nan 8.190 nan 0.000 0.500 121 D N 0.924 121.367 120.400 0.072 0.000 2.103 121 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 121 D C 1.952 178.235 176.300 -0.028 0.000 0.997 121 D CA 1.587 55.604 54.000 0.028 0.000 0.833 121 D CB -0.341 40.485 40.800 0.042 0.000 0.961 121 D HN 0.183 nan 8.370 nan 0.000 0.447 122 L N 0.294 121.476 121.223 -0.068 0.000 2.083 122 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 122 L C 1.874 178.693 176.870 -0.084 0.000 1.083 122 L CA 1.443 56.224 54.840 -0.099 0.000 0.752 122 L CB -0.422 41.524 42.059 -0.189 0.000 0.899 122 L HN 0.009 nan 8.230 nan 0.000 0.433 123 D N -0.783 119.567 120.400 -0.084 0.000 2.117 123 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 123 D C 2.243 178.548 176.300 0.009 0.000 0.987 123 D CA 1.480 55.457 54.000 -0.040 0.000 0.829 123 D CB 0.038 40.828 40.800 -0.017 0.000 0.961 123 D HN 0.226 nan 8.370 nan 0.000 0.460 124 M N -0.652 118.959 119.600 0.017 0.000 2.254 124 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 124 M C 2.145 178.486 176.300 0.068 0.000 1.066 124 M CA 0.501 55.831 55.300 0.050 0.000 1.123 124 M CB 0.124 32.740 32.600 0.027 0.000 1.388 124 M HN -0.012 nan 8.290 nan 0.000 0.425 125 V N 0.960 120.889 119.914 0.024 0.000 2.295 125 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 125 V C 2.261 178.406 176.094 0.085 0.000 1.049 125 V CA 1.655 63.981 62.300 0.043 0.000 1.024 125 V CB -0.586 31.242 31.823 0.008 0.000 0.648 125 V HN 0.455 nan 8.190 nan 0.000 0.447 126 L N -0.574 120.684 121.223 0.060 0.000 2.056 126 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 126 L C 2.554 179.485 176.870 0.102 0.000 1.078 126 L CA 1.676 56.559 54.840 0.071 0.000 0.749 126 L CB -0.659 41.423 42.059 0.038 0.000 0.901 126 L HN 0.264 nan 8.230 nan 0.000 0.433 127 K N -0.799 119.661 120.400 0.099 0.000 2.148 127 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 127 K C 2.276 178.981 176.600 0.175 0.000 1.050 127 K CA 1.379 57.735 56.287 0.115 0.000 0.942 127 K CB -0.369 32.183 32.500 0.087 0.000 0.724 127 K HN 0.407 nan 8.250 nan 0.000 0.446 128 C N 1.077 120.509 119.300 0.220 0.000 2.489 128 C HA 0.003 4.463 4.460 -0.000 0.000 0.279 128 C C 2.426 177.661 174.990 0.409 0.000 1.266 128 C CA 0.362 59.586 59.018 0.342 0.000 1.707 128 C CB -0.865 27.138 27.740 0.439 0.000 2.059 128 C HN 0.391 nan 8.230 nan 0.000 0.481 129 L N 0.477 121.879 121.223 0.299 0.000 2.083 129 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 129 L C 3.005 180.020 176.870 0.242 0.000 1.083 129 L CA 1.692 56.696 54.840 0.273 0.000 0.752 129 L CB -0.671 41.499 42.059 0.186 0.000 0.899 129 L HN 0.363 nan 8.230 nan 0.000 0.433 130 R N -1.444 119.169 120.500 0.188 0.000 2.115 130 R HA -0.176 4.164 4.340 -0.000 0.000 0.226 130 R C 2.235 178.603 176.300 0.113 0.000 1.100 130 R CA 1.228 57.406 56.100 0.130 0.000 0.980 130 R CB -0.363 29.996 30.300 0.098 0.000 0.875 130 R HN 0.278 nan 8.270 nan 0.000 0.445 131 Y N 0.253 120.561 120.300 0.012 0.000 2.133 131 Y HA -0.256 4.294 4.550 -0.000 0.000 0.287 131 Y C 1.675 177.498 175.900 -0.128 0.000 1.134 131 Y CA 1.431 59.464 58.100 -0.111 0.000 1.133 131 Y CB -0.502 37.849 38.460 -0.182 0.000 0.987 131 Y HN -0.030 nan 8.280 nan 0.000 0.502 132 Y N -0.141 120.259 120.300 0.167 0.000 2.333 132 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 132 Y C 2.626 178.570 175.900 0.074 0.000 1.144 132 Y CA 1.002 59.179 58.100 0.128 0.000 1.228 132 Y CB -0.631 37.950 38.460 0.201 0.000 0.985 132 Y HN 0.284 nan 8.280 nan 0.000 0.542 133 A N 0.051 122.974 122.820 0.172 0.000 1.940 133 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 133 A C 2.508 180.105 177.584 0.022 0.000 1.176 133 A CA 1.768 53.874 52.037 0.115 0.000 0.631 133 A CB -1.402 17.653 19.000 0.091 0.000 0.814 133 A HN 0.466 nan 8.150 nan 0.000 0.446 134 G N -2.565 106.171 108.800 -0.107 0.000 2.484 134 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 134 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 134 G C 1.313 176.049 174.900 -0.272 0.000 1.130 134 G CA 0.602 45.563 45.100 -0.230 0.000 0.784 134 G HN 0.683 nan 8.290 nan 0.000 0.543 135 W N 0.484 121.659 121.300 -0.209 0.000 2.658 135 W HA 0.301 4.961 4.660 -0.000 0.000 0.263 135 W C 2.727 179.224 176.519 -0.037 0.000 1.274 135 W CA 0.173 57.419 57.345 -0.166 0.000 1.343 135 W CB 0.342 29.681 29.460 -0.201 0.000 1.106 135 W HN 0.238 nan 8.180 nan 0.000 0.615 136 A N 1.172 124.136 122.820 0.239 0.000 1.940 136 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 136 A C 1.333 179.015 177.584 0.165 0.000 1.190 136 A CA 2.486 54.633 52.037 0.184 0.000 0.647 136 A CB -0.855 18.223 19.000 0.129 0.000 0.821 136 A HN 0.380 nan 8.150 nan 0.000 0.457 137 D N -2.319 118.164 120.400 0.138 0.000 2.559 137 D HA 0.205 4.845 4.640 -0.000 0.000 0.234 137 D C 0.493 176.888 176.300 0.158 0.000 1.226 137 D CA -0.026 54.053 54.000 0.132 0.000 0.830 137 D CB 0.006 40.857 40.800 0.086 0.000 1.028 137 D HN 0.481 nan 8.370 nan 0.000 0.492 138 K N -0.523 119.992 120.400 0.192 0.000 2.483 138 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 138 K C -0.491 176.130 176.600 0.036 0.000 1.086 138 K CA -0.530 55.800 56.287 0.072 0.000 1.052 138 K CB 0.805 33.304 32.500 -0.001 0.000 0.904 138 K HN -0.034 nan 8.250 nan 0.000 0.557 139 Y N 3.112 123.441 120.300 0.047 0.000 2.714 139 Y HA 0.162 4.712 4.550 -0.000 0.000 0.333 139 Y C -0.435 175.469 175.900 0.006 0.000 1.220 139 Y CA -1.368 56.726 58.100 -0.010 0.000 1.513 139 Y CB -0.970 37.513 38.460 0.038 0.000 1.435 139 Y HN 0.090 nan 8.280 nan 0.000 0.489 140 H N 1.469 120.518 119.070 -0.034 0.000 2.707 140 H HA 0.411 4.967 4.556 -0.000 0.000 0.359 140 H C 0.877 175.872 175.328 -0.556 0.000 1.113 140 H CA -0.133 55.791 56.048 -0.206 0.000 1.422 140 H CB 0.964 30.680 29.762 -0.076 0.000 1.443 140 H HN 0.742 nan 8.280 nan 0.000 0.591 141 G N 0.887 109.455 108.800 -0.386 0.000 2.531 141 G HA2 0.448 4.408 3.960 -0.000 0.000 0.281 141 G HA3 0.448 4.408 3.960 -0.000 0.000 0.281 141 G C -0.777 173.992 174.900 -0.218 0.000 1.382 141 G CA -0.820 43.942 45.100 -0.564 0.000 1.045 141 G HN 0.550 nan 8.290 nan 0.000 0.533 142 K N -0.815 119.512 120.400 -0.122 0.000 2.443 142 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 142 K C -0.976 175.629 176.600 0.008 0.000 0.972 142 K CA -0.720 55.544 56.287 -0.038 0.000 0.833 142 K CB 2.175 34.663 32.500 -0.020 0.000 1.317 142 K HN 0.599 nan 8.250 nan 0.000 0.441 143 T N -0.899 113.673 114.554 0.030 0.000 2.770 143 T HA 0.550 4.900 4.350 -0.000 0.000 0.283 143 T C -0.000 174.728 174.700 0.046 0.000 0.988 143 T CA -0.755 61.383 62.100 0.063 0.000 0.957 143 T CB 0.002 68.967 68.868 0.161 0.000 0.930 143 T HN 0.386 nan 8.240 nan 0.000 0.443 144 I N 5.488 126.065 120.570 0.013 0.000 2.336 144 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 144 I C -1.780 174.364 176.117 0.045 0.000 0.991 144 I CA -2.742 58.566 61.300 0.014 0.000 1.227 144 I CB 2.045 40.031 38.000 -0.024 0.000 1.366 144 I HN 0.486 nan 8.210 nan 0.000 0.466 145 P HA 0.167 nan 4.420 nan 0.000 0.220 145 P C -0.052 177.284 177.300 0.060 0.000 1.806 145 P CA -0.140 63.002 63.100 0.070 0.000 0.976 145 P CB -0.479 31.255 31.700 0.058 0.000 1.952 146 I N -2.132 118.475 120.570 0.062 0.000 2.882 146 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 146 I C 0.011 176.183 176.117 0.092 0.000 1.139 146 I CA -0.399 60.930 61.300 0.049 0.000 1.379 146 I CB 0.375 38.380 38.000 0.008 0.000 1.410 146 I HN -0.143 nan 8.210 nan 0.000 0.594 147 D N 3.187 123.632 120.400 0.074 0.000 2.400 147 D HA 0.411 5.051 4.640 -0.000 0.000 0.238 147 D C 0.610 177.037 176.300 0.212 0.000 1.157 147 D CA 1.488 55.549 54.000 0.103 0.000 0.889 147 D CB 0.804 41.644 40.800 0.067 0.000 1.199 147 D HN 1.116 nan 8.370 nan 0.000 0.436 148 G N 1.562 110.483 108.800 0.201 0.000 2.796 148 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.571 148 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.571 148 G C -0.783 174.208 174.900 0.151 0.000 1.370 148 G CA -0.743 44.511 45.100 0.256 0.000 0.856 148 G HN 0.523 nan 8.290 nan 0.000 0.538 149 D N 0.911 121.206 120.400 -0.174 0.000 2.608 149 D HA 0.466 5.106 4.640 -0.000 0.000 0.224 149 D C -0.133 175.794 176.300 -0.622 0.000 1.123 149 D CA 1.002 54.812 54.000 -0.315 0.000 1.030 149 D CB -0.393 40.219 40.800 -0.314 0.000 1.093 149 D HN 0.259 nan 8.370 nan 0.000 0.497 150 F N 0.434 120.429 119.950 0.074 0.000 2.613 150 F HA 0.387 4.914 4.527 -0.000 0.000 0.310 150 F C -0.456 175.453 175.800 0.182 0.000 1.085 150 F CA -1.430 56.630 58.000 0.101 0.000 0.945 150 F CB 1.737 40.767 39.000 0.050 0.000 1.298 150 F HN -0.113 nan 8.300 nan 0.000 0.455 151 F N 2.109 122.202 119.950 0.239 0.000 2.403 151 F HA 0.664 5.191 4.527 -0.000 0.000 0.355 151 F C -0.617 175.300 175.800 0.196 0.000 1.119 151 F CA -0.798 57.312 58.000 0.182 0.000 1.007 151 F CB 1.155 40.250 39.000 0.157 0.000 1.194 151 F HN 0.262 nan 8.300 nan 0.000 0.443 152 S N 6.502 122.060 115.700 -0.237 0.000 2.482 152 S HA 0.785 5.255 4.470 -0.000 0.000 0.303 152 S C -1.407 172.953 174.600 -0.400 0.000 1.091 152 S CA -0.303 57.689 58.200 -0.347 0.000 1.057 152 S CB 0.637 63.736 63.200 -0.169 0.000 1.031 152 S HN 0.682 nan 8.310 nan 0.000 0.485 153 Y N 0.182 120.197 120.300 -0.476 0.000 2.625 153 Y HA 0.787 5.337 4.550 -0.000 0.000 0.338 153 Y C -0.478 175.299 175.900 -0.206 0.000 1.123 153 Y CA -1.069 56.819 58.100 -0.353 0.000 1.046 153 Y CB 0.790 38.985 38.460 -0.442 0.000 1.299 153 Y HN 0.544 nan 8.280 nan 0.000 0.464 154 T N -0.286 114.283 114.554 0.025 0.000 2.924 154 T HA 0.811 5.161 4.350 -0.000 0.000 0.291 154 T C -0.936 173.797 174.700 0.056 0.000 1.045 154 T CA -1.064 61.026 62.100 -0.017 0.000 1.015 154 T CB 2.158 71.020 68.868 -0.010 0.000 1.103 154 T HN 0.834 nan 8.240 nan 0.000 0.496 155 R N 0.235 120.770 120.500 0.059 0.000 2.575 155 R HA 0.358 4.698 4.340 -0.000 0.000 0.293 155 R C -0.879 175.512 176.300 0.152 0.000 0.983 155 R CA -0.661 55.479 56.100 0.066 0.000 0.887 155 R CB 1.523 31.889 30.300 0.111 0.000 1.184 155 R HN 0.767 nan 8.270 nan 0.000 0.445 156 H N 2.204 121.260 119.070 -0.024 0.000 2.820 156 H HA 0.149 4.705 4.556 -0.000 0.000 0.278 156 H C -0.383 174.984 175.328 0.064 0.000 1.142 156 H CA -0.425 55.610 56.048 -0.021 0.000 1.346 156 H CB 1.005 30.667 29.762 -0.167 0.000 1.438 156 H HN 0.354 nan 8.280 nan 0.000 0.473 157 E N 4.394 124.709 120.200 0.191 0.000 2.250 157 E HA 0.232 4.582 4.350 -0.000 0.000 0.269 157 E C -2.468 174.257 176.600 0.210 0.000 1.018 157 E CA -2.305 54.202 56.400 0.178 0.000 0.873 157 E CB 1.040 30.831 29.700 0.151 0.000 1.134 157 E HN 0.377 nan 8.360 nan 0.000 0.403 158 P HA -0.041 nan 4.420 nan 0.000 0.272 158 P C 0.531 177.975 177.300 0.239 0.000 1.223 158 P CA -0.058 63.218 63.100 0.294 0.000 0.784 158 P CB 0.696 32.677 31.700 0.469 0.000 0.923 159 V N 1.130 121.113 119.914 0.115 0.000 2.453 159 V HA 0.055 4.175 4.120 -0.000 0.000 0.247 159 V C 1.460 177.473 176.094 -0.135 0.000 1.048 159 V CA 2.457 64.772 62.300 0.025 0.000 1.049 159 V CB -1.413 30.413 31.823 0.004 0.000 0.672 159 V HN 1.031 nan 8.190 nan 0.000 0.457 160 G N -0.795 107.739 108.800 -0.443 0.000 2.254 160 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.193 160 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.193 160 G C -0.535 173.944 174.900 -0.701 0.000 1.233 160 G CA -0.252 44.163 45.100 -1.143 0.000 1.290 160 G HN 0.195 nan 8.290 nan 0.000 0.517 161 V N 1.269 120.935 119.914 -0.413 0.000 2.427 161 V HA 0.425 4.545 4.120 -0.000 0.000 0.268 161 V C 0.339 176.365 176.094 -0.113 0.000 1.046 161 V CA -0.192 61.981 62.300 -0.212 0.000 0.970 161 V CB 0.349 32.085 31.823 -0.145 0.000 1.001 161 V HN 0.813 nan 8.190 nan 0.000 0.476 162 C N 4.733 123.998 119.300 -0.058 0.000 2.281 162 C HA 0.680 5.140 4.460 -0.000 0.000 0.325 162 C C 1.043 176.044 174.990 0.019 0.000 1.282 162 C CA -0.979 58.051 59.018 0.022 0.000 1.640 162 C CB 0.348 28.177 27.740 0.149 0.000 2.288 162 C HN 1.000 nan 8.230 nan 0.000 0.507 163 G N 3.129 111.943 108.800 0.023 0.000 2.333 163 G HA2 0.500 4.460 3.960 -0.000 0.000 0.290 163 G HA3 0.500 4.460 3.960 -0.000 0.000 0.290 163 G C -0.687 174.249 174.900 0.061 0.000 1.150 163 G CA -0.121 44.995 45.100 0.028 0.000 0.895 163 G HN 0.819 nan 8.290 nan 0.000 0.444 164 Q N 1.835 121.669 119.800 0.055 0.000 2.325 164 Q HA 0.425 4.765 4.340 -0.000 0.000 0.270 164 Q C -0.683 175.354 176.000 0.062 0.000 1.020 164 Q CA -0.444 55.399 55.803 0.068 0.000 0.785 164 Q CB 2.726 31.497 28.738 0.056 0.000 1.259 164 Q HN 0.525 nan 8.270 nan 0.000 0.452 165 I N 4.927 125.545 120.570 0.079 0.000 2.354 165 I HA 0.397 4.567 4.170 -0.000 0.000 0.286 165 I C -0.102 175.997 176.117 -0.031 0.000 1.007 165 I CA -0.756 60.593 61.300 0.082 0.000 1.167 165 I CB 0.759 38.901 38.000 0.237 0.000 1.320 165 I HN 0.528 nan 8.210 nan 0.000 0.458 166 I N 5.926 126.476 120.570 -0.034 0.000 2.493 166 I HA 0.685 4.855 4.170 -0.000 0.000 0.298 166 I C -2.529 173.519 176.117 -0.115 0.000 0.998 166 I CA -2.215 59.027 61.300 -0.096 0.000 1.137 166 I CB 1.883 39.849 38.000 -0.055 0.000 1.310 166 I HN 0.238 nan 8.210 nan 0.000 0.445 167 P HA 0.078 nan 4.420 nan 0.000 0.279 167 P C 0.087 177.246 177.300 -0.234 0.000 1.282 167 P CA -0.157 62.743 63.100 -0.333 0.000 0.788 167 P CB 0.537 31.900 31.700 -0.562 0.000 1.139 168 W N 0.709 121.923 121.300 -0.143 0.000 3.077 168 W HA 0.013 4.673 4.660 -0.000 0.000 0.266 168 W C 1.002 177.376 176.519 -0.242 0.000 1.300 168 W CA 0.300 57.554 57.345 -0.153 0.000 1.586 168 W CB -1.625 27.758 29.460 -0.129 0.000 1.103 168 W HN 0.236 nan 8.180 nan 0.000 0.652 169 N N 2.305 120.676 118.700 -0.548 0.000 2.166 169 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 169 N C -0.090 174.904 175.510 -0.860 0.000 1.019 169 N CA 1.070 53.733 53.050 -0.644 0.000 0.856 169 N CB -1.209 36.758 38.487 -0.866 0.000 0.993 169 N HN 0.126 nan 8.380 nan 0.000 0.426 170 F N -0.661 119.125 119.950 -0.272 0.000 2.794 170 F HA 0.429 4.956 4.527 -0.000 0.000 0.353 170 F C -1.863 173.794 175.800 -0.239 0.000 1.371 170 F CA -2.045 55.791 58.000 -0.274 0.000 1.173 170 F CB 2.136 40.892 39.000 -0.406 0.000 1.693 170 F HN -0.169 nan 8.300 nan 0.000 0.606 171 P HA -0.220 nan 4.420 nan 0.000 0.214 171 P C 1.917 179.195 177.300 -0.037 0.000 1.169 171 P CA 1.706 64.790 63.100 -0.027 0.000 0.908 171 P CB 0.433 32.134 31.700 0.001 0.000 0.791 172 L N -2.064 119.139 121.223 -0.033 0.000 2.072 172 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 172 L C 2.415 179.229 176.870 -0.093 0.000 1.079 172 L CA 0.846 55.663 54.840 -0.038 0.000 0.752 172 L CB -0.847 41.202 42.059 -0.017 0.000 0.906 172 L HN -0.015 nan 8.230 nan 0.000 0.436 173 L N -0.731 120.395 121.223 -0.163 0.000 2.046 173 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 173 L C 2.463 179.024 176.870 -0.514 0.000 1.077 173 L CA 1.770 56.384 54.840 -0.376 0.000 0.747 173 L CB -0.377 41.351 42.059 -0.553 0.000 0.896 173 L HN 0.170 nan 8.230 nan 0.000 0.432 174 M N -1.015 118.361 119.600 -0.373 0.000 2.159 174 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 174 M C 2.248 178.506 176.300 -0.070 0.000 1.063 174 M CA 1.552 56.708 55.300 -0.239 0.000 1.110 174 M CB -1.223 31.281 32.600 -0.161 0.000 1.374 174 M HN 0.495 nan 8.290 nan 0.000 0.411 175 Q N -0.050 119.708 119.800 -0.070 0.000 2.050 175 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 175 Q C 2.017 178.012 176.000 -0.008 0.000 0.980 175 Q CA 2.020 57.803 55.803 -0.034 0.000 0.840 175 Q CB -0.021 28.695 28.738 -0.037 0.000 0.898 175 Q HN 0.474 nan 8.270 nan 0.000 0.424 176 A N -0.034 122.788 122.820 0.003 0.000 1.933 176 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 176 A C 1.561 179.269 177.584 0.206 0.000 1.175 176 A CA 1.211 53.297 52.037 0.082 0.000 0.628 176 A CB -1.084 17.977 19.000 0.101 0.000 0.814 176 A HN 0.633 nan 8.150 nan 0.000 0.444 177 W N 0.443 121.725 121.300 -0.030 0.000 2.392 177 W HA -0.044 4.616 4.660 -0.000 0.000 0.279 177 W C 2.062 178.525 176.519 -0.093 0.000 1.225 177 W CA 1.277 58.606 57.345 -0.027 0.000 1.233 177 W CB -0.209 29.237 29.460 -0.025 0.000 1.122 177 W HN 0.245 nan 8.180 nan 0.000 0.561 178 K N -0.346 120.130 120.400 0.126 0.000 2.099 178 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 178 K C 2.081 178.579 176.600 -0.170 0.000 1.047 178 K CA 0.675 56.963 56.287 0.002 0.000 0.963 178 K CB -0.953 31.569 32.500 0.035 0.000 0.759 178 K HN 0.203 nan 8.250 nan 0.000 0.451 179 L N 0.445 121.589 121.223 -0.131 0.000 2.056 179 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 179 L C 2.474 179.217 176.870 -0.211 0.000 1.078 179 L CA 1.337 56.068 54.840 -0.182 0.000 0.749 179 L CB -1.088 40.880 42.059 -0.151 0.000 0.901 179 L HN 0.265 nan 8.230 nan 0.000 0.433 180 G N 1.352 110.041 108.800 -0.185 0.000 2.628 180 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 180 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 180 G C -0.475 174.108 174.900 -0.528 0.000 1.240 180 G CA 1.203 46.168 45.100 -0.225 0.000 0.792 180 G HN 0.312 nan 8.290 nan 0.000 0.593 181 P HA -0.035 nan 4.420 nan 0.000 0.216 181 P C 2.087 179.022 177.300 -0.609 0.000 1.153 181 P CA 2.117 64.729 63.100 -0.814 0.000 0.848 181 P CB -0.214 31.046 31.700 -0.734 0.000 0.787 182 A N 0.624 122.909 122.820 -0.893 0.000 1.865 182 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 182 A C 2.483 179.968 177.584 -0.165 0.000 1.191 182 A CA 1.731 53.313 52.037 -0.757 0.000 0.623 182 A CB -1.631 16.954 19.000 -0.692 0.000 0.826 182 A HN 0.141 nan 8.150 nan 0.000 0.444 183 L N -1.093 120.102 121.223 -0.047 0.000 2.179 183 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 183 L C 3.014 180.084 176.870 0.333 0.000 1.096 183 L CA 0.767 55.779 54.840 0.287 0.000 0.779 183 L CB -0.587 41.619 42.059 0.245 0.000 0.922 183 L HN 0.430 nan 8.230 nan 0.000 0.443 184 A N 0.446 123.367 122.820 0.169 0.000 1.972 184 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 184 A C 2.268 179.941 177.584 0.150 0.000 1.169 184 A CA 2.170 54.321 52.037 0.189 0.000 0.635 184 A CB -0.793 18.343 19.000 0.226 0.000 0.810 184 A HN 0.504 nan 8.150 nan 0.000 0.446 185 T N -4.630 109.995 114.554 0.118 0.000 3.107 185 T HA 0.423 4.773 4.350 -0.000 0.000 0.249 185 T C 1.253 176.048 174.700 0.158 0.000 1.096 185 T CA 0.985 63.171 62.100 0.143 0.000 1.012 185 T CB 0.184 69.139 68.868 0.146 0.000 0.977 185 T HN 1.672 nan 8.240 nan 0.000 0.527 186 G N 1.514 110.420 108.800 0.176 0.000 2.141 186 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 186 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 186 G C -0.007 175.215 174.900 0.537 0.000 0.982 186 G CA -0.257 44.931 45.100 0.147 0.000 0.662 186 G HN 0.580 nan 8.290 nan 0.000 0.527 187 N N -0.478 118.504 118.700 0.469 0.000 2.364 187 N HA 0.571 5.311 4.740 -0.000 0.000 0.264 187 N C 0.529 176.280 175.510 0.400 0.000 1.263 187 N CA 0.599 53.850 53.050 0.335 0.000 0.959 187 N CB 1.660 40.230 38.487 0.137 0.000 1.204 187 N HN 0.739 nan 8.380 nan 0.000 0.550 188 V N -2.263 117.716 119.914 0.108 0.000 2.864 188 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 188 V C -0.186 175.866 176.094 -0.069 0.000 1.073 188 V CA -0.752 61.546 62.300 -0.004 0.000 0.956 188 V CB 1.693 33.532 31.823 0.027 0.000 1.023 188 V HN 0.260 nan 8.190 nan 0.000 0.435 189 V N 2.233 122.084 119.914 -0.104 0.000 2.823 189 V HA 0.629 4.749 4.120 -0.000 0.000 0.312 189 V C -0.597 175.449 176.094 -0.079 0.000 1.072 189 V CA -0.574 61.675 62.300 -0.086 0.000 0.937 189 V CB 2.203 33.963 31.823 -0.104 0.000 1.013 189 V HN 0.793 nan 8.190 nan 0.000 0.430 190 V N 4.783 124.663 119.914 -0.057 0.000 2.357 190 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 190 V C -0.210 175.872 176.094 -0.020 0.000 1.015 190 V CA -0.186 62.084 62.300 -0.050 0.000 0.827 190 V CB 1.331 33.111 31.823 -0.071 0.000 1.018 190 V HN 0.895 nan 8.190 nan 0.000 0.432 191 M N 4.815 124.407 119.600 -0.012 0.000 2.300 191 M HA 0.559 5.039 4.480 -0.000 0.000 0.348 191 M C -0.571 175.747 176.300 0.030 0.000 1.151 191 M CA -0.441 54.863 55.300 0.006 0.000 1.046 191 M CB 1.204 33.797 32.600 -0.012 0.000 1.647 191 M HN 0.353 nan 8.290 nan 0.000 0.451 192 K N 4.970 125.397 120.400 0.046 0.000 2.339 192 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 192 K C -1.349 175.295 176.600 0.073 0.000 0.986 192 K CA -0.405 55.922 56.287 0.066 0.000 0.866 192 K CB 1.204 33.750 32.500 0.076 0.000 1.103 192 K HN 0.673 nan 8.250 nan 0.000 0.441 193 V N 0.666 120.635 119.914 0.091 0.000 2.716 193 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 193 V C 0.379 176.553 176.094 0.133 0.000 1.053 193 V CA -1.208 61.151 62.300 0.099 0.000 0.984 193 V CB 1.250 33.138 31.823 0.108 0.000 1.021 193 V HN 0.734 nan 8.190 nan 0.000 0.467 194 A N 2.508 125.412 122.820 0.140 0.000 2.511 194 A HA 0.259 4.579 4.320 -0.000 0.000 0.242 194 A C 1.259 178.973 177.584 0.218 0.000 1.069 194 A CA 0.388 52.539 52.037 0.190 0.000 0.763 194 A CB -0.186 18.968 19.000 0.256 0.000 1.001 194 A HN 1.179 nan 8.150 nan 0.000 0.498 195 E N 1.754 122.072 120.200 0.196 0.000 2.209 195 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 195 E C 1.063 177.846 176.600 0.306 0.000 0.993 195 E CA 1.699 58.238 56.400 0.231 0.000 0.819 195 E CB -0.211 29.528 29.700 0.065 0.000 0.745 195 E HN 0.811 nan 8.360 nan 0.000 0.477 196 Q N 0.638 120.530 119.800 0.153 0.000 2.311 196 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 196 Q C 0.664 176.714 176.000 0.083 0.000 0.954 196 Q CA 1.626 57.456 55.803 0.044 0.000 0.885 196 Q CB 0.643 29.263 28.738 -0.196 0.000 0.963 196 Q HN 0.462 nan 8.270 nan 0.000 0.471 197 T N -3.779 110.862 114.554 0.145 0.000 3.734 197 T HA 0.279 4.629 4.350 -0.000 0.000 0.238 197 T C -2.447 172.330 174.700 0.127 0.000 1.205 197 T CA -1.225 60.943 62.100 0.114 0.000 1.606 197 T CB 0.983 69.916 68.868 0.108 0.000 0.832 197 T HN -0.053 nan 8.240 nan 0.000 0.655 198 P HA 0.176 nan 4.420 nan 0.000 0.230 198 P C 1.687 179.055 177.300 0.113 0.000 1.168 198 P CA -0.045 63.148 63.100 0.155 0.000 0.793 198 P CB 0.325 32.158 31.700 0.221 0.000 0.851 199 L N 0.588 121.860 121.223 0.082 0.000 1.971 199 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 199 L C 2.835 179.775 176.870 0.117 0.000 1.072 199 L CA 2.884 57.770 54.840 0.077 0.000 0.758 199 L CB -2.195 39.886 42.059 0.037 0.000 0.889 199 L HN 0.118 nan 8.230 nan 0.000 0.433 200 T N -2.192 112.415 114.554 0.089 0.000 2.788 200 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 200 T C 1.941 176.727 174.700 0.144 0.000 1.044 200 T CA 1.035 63.204 62.100 0.114 0.000 1.139 200 T CB -0.490 68.410 68.868 0.053 0.000 0.867 200 T HN 0.349 nan 8.240 nan 0.000 0.454 201 A N 1.648 124.526 122.820 0.097 0.000 1.933 201 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 201 A C 2.461 180.088 177.584 0.072 0.000 1.175 201 A CA 1.231 53.305 52.037 0.062 0.000 0.628 201 A CB -0.879 18.149 19.000 0.046 0.000 0.814 201 A HN 0.544 nan 8.150 nan 0.000 0.444 202 L N -2.236 119.075 121.223 0.145 0.000 2.093 202 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 202 L C 2.577 179.598 176.870 0.251 0.000 1.085 202 L CA 1.589 56.576 54.840 0.244 0.000 0.755 202 L CB -0.583 41.630 42.059 0.257 0.000 0.904 202 L HN 0.579 nan 8.230 nan 0.000 0.435 203 Y N 0.191 120.566 120.300 0.124 0.000 2.200 203 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 203 Y C 2.376 178.331 175.900 0.091 0.000 1.137 203 Y CA 1.262 59.444 58.100 0.137 0.000 1.163 203 Y CB -0.209 38.379 38.460 0.213 0.000 0.988 203 Y HN -0.175 nan 8.280 nan 0.000 0.518 204 V N 0.350 120.267 119.914 0.006 0.000 2.594 204 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 204 V C 2.598 178.545 176.094 -0.246 0.000 1.069 204 V CA 1.550 63.791 62.300 -0.099 0.000 1.082 204 V CB -1.440 30.371 31.823 -0.021 0.000 0.680 204 V HN 0.565 nan 8.190 nan 0.000 0.469 205 A N 0.294 122.918 122.820 -0.328 0.000 1.902 205 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 205 A C 2.063 179.246 177.584 -0.669 0.000 1.181 205 A CA 2.287 53.844 52.037 -0.801 0.000 0.623 205 A CB -0.778 17.443 19.000 -1.298 0.000 0.818 205 A HN 0.585 nan 8.150 nan 0.000 0.443 206 N N -0.084 118.472 118.700 -0.241 0.000 2.166 206 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 206 N C 1.522 176.952 175.510 -0.133 0.000 1.019 206 N CA 1.378 54.414 53.050 -0.023 0.000 0.856 206 N CB -0.322 38.128 38.487 -0.062 0.000 0.993 206 N HN 0.499 nan 8.380 nan 0.000 0.426 207 L N -0.191 120.879 121.223 -0.255 0.000 2.217 207 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 207 L C 1.973 178.833 176.870 -0.017 0.000 1.107 207 L CA 0.597 55.355 54.840 -0.136 0.000 0.783 207 L CB -0.338 41.645 42.059 -0.128 0.000 0.919 207 L HN 0.233 nan 8.230 nan 0.000 0.442 208 I N 0.268 120.798 120.570 -0.067 0.000 2.226 208 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 208 I C 2.746 178.986 176.117 0.205 0.000 1.100 208 I CA 1.354 62.672 61.300 0.030 0.000 1.374 208 I CB -0.213 37.644 38.000 -0.237 0.000 1.057 208 I HN 0.268 nan 8.210 nan 0.000 0.413 209 K N 1.223 121.712 120.400 0.148 0.000 2.002 209 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 209 K C 2.116 178.799 176.600 0.139 0.000 1.048 209 K CA 1.792 58.200 56.287 0.202 0.000 0.930 209 K CB -0.158 32.491 32.500 0.249 0.000 0.714 209 K HN 0.219 nan 8.250 nan 0.000 0.438 210 E N -0.194 120.063 120.200 0.095 0.000 2.160 210 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 210 E C 1.686 178.326 176.600 0.068 0.000 0.991 210 E CA 0.976 57.415 56.400 0.064 0.000 0.810 210 E CB -0.111 29.606 29.700 0.027 0.000 0.742 210 E HN 0.477 nan 8.360 nan 0.000 0.466 211 A N -0.042 122.839 122.820 0.102 0.000 2.019 211 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 211 A C 1.905 179.486 177.584 -0.006 0.000 1.164 211 A CA 1.597 53.682 52.037 0.081 0.000 0.644 211 A CB -0.408 18.711 19.000 0.199 0.000 0.805 211 A HN 0.520 nan 8.150 nan 0.000 0.449 212 G N -3.107 105.716 108.800 0.038 0.000 2.192 212 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.193 212 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.193 212 G C 0.002 174.879 174.900 -0.039 0.000 0.999 212 G CA -0.235 44.859 45.100 -0.010 0.000 0.659 212 G HN 0.276 nan 8.290 nan 0.000 0.503 213 F N 2.079 122.043 119.950 0.023 0.000 2.578 213 F HA 0.376 4.903 4.527 -0.000 0.000 0.381 213 F C -1.114 174.664 175.800 -0.037 0.000 1.069 213 F CA -1.088 56.892 58.000 -0.033 0.000 1.231 213 F CB 0.432 39.355 39.000 -0.129 0.000 1.086 213 F HN -0.085 nan 8.300 nan 0.000 0.564 214 P HA 0.010 nan 4.420 nan 0.000 0.267 214 P C -2.510 174.799 177.300 0.015 0.000 1.201 214 P CA -0.729 62.422 63.100 0.085 0.000 0.775 214 P CB 0.048 31.837 31.700 0.148 0.000 0.854 215 P HA 0.073 nan 4.420 nan 0.000 0.268 215 P C 0.961 178.209 177.300 -0.086 0.000 1.204 215 P CA 1.127 64.187 63.100 -0.068 0.000 0.768 215 P CB 0.183 31.845 31.700 -0.064 0.000 0.842 216 G N 1.269 109.986 108.800 -0.139 0.000 2.241 216 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 216 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 216 G C 1.027 175.841 174.900 -0.144 0.000 0.998 216 G CA 0.251 45.275 45.100 -0.127 0.000 0.621 216 G HN 0.397 nan 8.290 nan 0.000 0.519 217 V N -0.094 119.690 119.914 -0.216 0.000 2.407 217 V HA 0.076 4.196 4.120 -0.000 0.000 0.248 217 V C 1.399 177.304 176.094 -0.314 0.000 1.055 217 V CA 2.016 64.073 62.300 -0.405 0.000 1.049 217 V CB 0.036 31.407 31.823 -0.753 0.000 0.662 217 V HN 0.443 nan 8.190 nan 0.000 0.455 218 V N 1.290 121.075 119.914 -0.215 0.000 2.577 218 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 218 V C -0.897 175.206 176.094 0.016 0.000 1.042 218 V CA -0.808 61.403 62.300 -0.148 0.000 0.872 218 V CB 1.930 33.609 31.823 -0.239 0.000 0.998 218 V HN 0.413 nan 8.190 nan 0.000 0.423 219 N N 5.034 123.732 118.700 -0.003 0.000 2.249 219 N HA 0.656 5.396 4.740 -0.000 0.000 0.296 219 N C -1.308 174.235 175.510 0.054 0.000 1.051 219 N CA -0.410 52.665 53.050 0.042 0.000 0.815 219 N CB 3.106 41.547 38.487 -0.077 0.000 1.487 219 N HN 0.494 nan 8.380 nan 0.000 0.475 220 I N 1.469 122.114 120.570 0.124 0.000 2.436 220 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 220 I C -0.542 175.635 176.117 0.100 0.000 1.010 220 I CA -0.961 60.389 61.300 0.083 0.000 1.098 220 I CB 2.237 40.273 38.000 0.060 0.000 1.266 220 I HN 0.065 nan 8.210 nan 0.000 0.434 221 V N 7.885 127.845 119.914 0.077 0.000 2.305 221 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 221 V C -2.138 174.019 176.094 0.105 0.000 1.020 221 V CA -1.502 60.846 62.300 0.081 0.000 0.811 221 V CB 1.194 33.039 31.823 0.037 0.000 1.031 221 V HN 0.557 nan 8.190 nan 0.000 0.439 222 P HA 0.595 nan 4.420 nan 0.000 0.274 222 P C 0.242 177.642 177.300 0.168 0.000 1.237 222 P CA 0.477 63.703 63.100 0.210 0.000 0.793 222 P CB 2.184 34.058 31.700 0.290 0.000 0.977 223 G N 0.161 108.989 108.800 0.047 0.000 2.398 223 G HA2 0.258 4.218 3.960 -0.000 0.000 0.251 223 G HA3 0.258 4.218 3.960 -0.000 0.000 0.251 223 G C -1.670 172.973 174.900 -0.429 0.000 1.277 223 G CA -0.786 44.097 45.100 -0.361 0.000 0.927 223 G HN 0.342 nan 8.290 nan 0.000 0.477 224 F N 0.691 120.510 119.950 -0.218 0.000 2.440 224 F HA 0.535 5.062 4.527 -0.000 0.000 0.328 224 F C 1.752 177.514 175.800 -0.064 0.000 1.070 224 F CA -0.387 57.506 58.000 -0.177 0.000 1.011 224 F CB 2.049 40.945 39.000 -0.174 0.000 1.226 224 F HN 0.683 nan 8.300 nan 0.000 0.491 225 G N 1.180 110.090 108.800 0.184 0.000 2.453 225 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 225 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 225 G C -0.695 174.255 174.900 0.082 0.000 1.201 225 G CA 0.480 45.651 45.100 0.118 0.000 0.784 225 G HN 0.493 nan 8.290 nan 0.000 0.545 226 P HA -0.091 nan 4.420 nan 0.000 0.223 226 P C 1.530 178.863 177.300 0.055 0.000 1.144 226 P CA 2.126 65.251 63.100 0.042 0.000 0.783 226 P CB -0.061 31.655 31.700 0.026 0.000 0.771 227 T N -2.661 111.945 114.554 0.085 0.000 3.535 227 T HA 0.345 4.695 4.350 -0.000 0.000 0.223 227 T C 2.138 176.867 174.700 0.049 0.000 0.933 227 T CA 0.663 62.803 62.100 0.067 0.000 1.445 227 T CB -1.128 67.786 68.868 0.076 0.000 1.286 227 T HN -0.062 nan 8.240 nan 0.000 0.436 228 A N 1.742 124.587 122.820 0.041 0.000 1.877 228 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 228 A C 2.638 180.253 177.584 0.052 0.000 1.186 228 A CA 2.040 54.098 52.037 0.035 0.000 0.620 228 A CB -1.767 17.243 19.000 0.018 0.000 0.822 228 A HN 0.715 nan 8.150 nan 0.000 0.443 229 G N -0.576 108.264 108.800 0.067 0.000 2.421 229 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.216 229 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.216 229 G C 1.751 176.684 174.900 0.054 0.000 1.171 229 G CA 1.510 46.657 45.100 0.079 0.000 0.775 229 G HN 0.837 nan 8.290 nan 0.000 0.543 230 A N 1.018 123.861 122.820 0.037 0.000 1.969 230 A HA 0.321 4.641 4.320 -0.000 0.000 0.218 230 A C 2.773 180.375 177.584 0.030 0.000 1.169 230 A CA 2.076 54.124 52.037 0.018 0.000 0.635 230 A CB -0.638 18.368 19.000 0.009 0.000 0.810 230 A HN 0.764 nan 8.150 nan 0.000 0.445 231 A N -0.032 122.815 122.820 0.044 0.000 1.933 231 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 231 A C 2.087 179.726 177.584 0.093 0.000 1.175 231 A CA 1.450 53.524 52.037 0.062 0.000 0.628 231 A CB -0.524 18.514 19.000 0.063 0.000 0.814 231 A HN 0.505 nan 8.150 nan 0.000 0.444 232 I N -0.448 120.166 120.570 0.074 0.000 2.286 232 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 232 I C 2.923 179.086 176.117 0.078 0.000 1.104 232 I CA 1.007 62.350 61.300 0.072 0.000 1.397 232 I CB -0.345 37.685 38.000 0.050 0.000 1.072 232 I HN 0.341 nan 8.210 nan 0.000 0.417 233 A N -0.059 122.795 122.820 0.057 0.000 1.969 233 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 233 A C 2.392 179.998 177.584 0.036 0.000 1.169 233 A CA 1.931 53.991 52.037 0.039 0.000 0.635 233 A CB -0.441 18.565 19.000 0.011 0.000 0.810 233 A HN 0.392 nan 8.150 nan 0.000 0.445 234 S N -1.158 114.567 115.700 0.041 0.000 2.503 234 S HA 0.037 4.507 4.470 -0.000 0.000 0.217 234 S C 0.810 175.426 174.600 0.027 0.000 0.999 234 S CA -0.477 57.735 58.200 0.021 0.000 0.914 234 S CB -0.280 62.921 63.200 0.002 0.000 0.782 234 S HN 0.692 nan 8.310 nan 0.000 0.520 235 H N 2.722 121.790 119.070 -0.003 0.000 3.034 235 H HA 0.023 4.579 4.556 -0.000 0.000 0.324 235 H C 0.909 176.235 175.328 -0.004 0.000 1.015 235 H CA 0.606 56.652 56.048 -0.003 0.000 1.429 235 H CB 0.570 30.330 29.762 -0.003 0.000 1.429 235 H HN 0.095 nan 8.280 nan 0.000 0.585 236 E N 3.108 123.218 120.200 -0.150 0.000 2.347 236 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 236 E C 0.926 177.614 176.600 0.146 0.000 1.008 236 E CA 0.769 57.163 56.400 -0.011 0.000 0.852 236 E CB 0.146 29.788 29.700 -0.097 0.000 0.783 236 E HN 0.619 nan 8.360 nan 0.000 0.505 237 D N -0.619 120.051 120.400 0.449 0.000 2.363 237 D HA 0.026 4.666 4.640 -0.000 0.000 0.214 237 D C -0.585 175.783 176.300 0.115 0.000 1.093 237 D CA -0.019 54.136 54.000 0.258 0.000 0.837 237 D CB 0.562 41.516 40.800 0.256 0.000 0.948 237 D HN -0.196 nan 8.370 nan 0.000 0.507 238 V N 1.752 121.742 119.914 0.127 0.000 2.406 238 V HA 0.110 4.230 4.120 -0.000 0.000 0.272 238 V C 0.942 177.045 176.094 0.014 0.000 1.043 238 V CA -0.363 61.949 62.300 0.020 0.000 0.915 238 V CB 1.660 33.499 31.823 0.028 0.000 0.988 238 V HN 0.077 nan 8.190 nan 0.000 0.466 239 D N 3.379 123.765 120.400 -0.024 0.000 2.234 239 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 239 D C 0.757 177.040 176.300 -0.029 0.000 0.962 239 D CA 0.966 54.950 54.000 -0.028 0.000 0.855 239 D CB 0.732 41.496 40.800 -0.059 0.000 0.951 239 D HN 0.490 nan 8.370 nan 0.000 0.500 240 K N 0.383 120.765 120.400 -0.029 0.000 2.542 240 K HA 0.380 4.700 4.320 -0.000 0.000 0.259 240 K C -2.059 174.536 176.600 -0.008 0.000 0.932 240 K CA -0.594 55.673 56.287 -0.035 0.000 0.820 240 K CB 3.113 35.570 32.500 -0.072 0.000 1.345 240 K HN -0.188 nan 8.250 nan 0.000 0.432 241 V N 2.770 122.683 119.914 -0.002 0.000 2.525 241 V HA 0.810 4.930 4.120 -0.000 0.000 0.299 241 V C -1.501 174.621 176.094 0.047 0.000 1.034 241 V CA -0.271 62.050 62.300 0.034 0.000 0.863 241 V CB 1.364 33.213 31.823 0.044 0.000 0.999 241 V HN 0.874 nan 8.190 nan 0.000 0.423 242 A N 6.924 129.790 122.820 0.077 0.000 2.291 242 A HA 0.800 5.120 4.320 -0.000 0.000 0.311 242 A C -1.163 176.508 177.584 0.146 0.000 1.224 242 A CA -0.453 51.638 52.037 0.089 0.000 0.821 242 A CB 0.785 19.829 19.000 0.073 0.000 1.172 242 A HN 1.165 nan 8.150 nan 0.000 0.494 243 F N 2.653 122.616 119.950 0.022 0.000 2.443 243 F HA 0.713 5.240 4.527 -0.000 0.000 0.335 243 F C -0.234 175.584 175.800 0.030 0.000 1.104 243 F CA -0.050 57.964 58.000 0.023 0.000 1.013 243 F CB 2.100 41.109 39.000 0.014 0.000 1.136 243 F HN 0.391 nan 8.300 nan 0.000 0.470 244 T N 4.410 118.332 114.554 -1.052 0.000 2.890 244 T HA 0.766 5.116 4.350 -0.000 0.000 0.295 244 T C -0.325 173.695 174.700 -1.135 0.000 0.993 244 T CA -0.562 61.071 62.100 -0.779 0.000 0.979 244 T CB 0.959 69.641 68.868 -0.310 0.000 0.967 244 T HN 1.110 nan 8.240 nan 0.000 0.441 265 V N 2.741 122.636 119.914 -0.033 0.000 2.628 265 V HA 0.684 4.804 4.120 -0.000 0.000 0.306 265 V C -0.226 175.859 176.094 -0.015 0.000 1.045 265 V CA -0.582 61.709 62.300 -0.016 0.000 0.905 265 V CB 2.042 33.860 31.823 -0.008 0.000 0.997 265 V HN 0.863 nan 8.190 nan 0.000 0.436 266 T N 2.371 116.931 114.554 0.010 0.000 3.011 266 T HA 0.696 5.046 4.350 -0.000 0.000 0.303 266 T C -1.132 173.622 174.700 0.091 0.000 0.997 266 T CA -0.575 61.537 62.100 0.019 0.000 1.007 266 T CB 1.050 69.905 68.868 -0.021 0.000 1.017 266 T HN 0.382 nan 8.240 nan 0.000 0.443 267 L N 2.826 124.112 121.223 0.104 0.000 2.294 267 L HA 0.514 4.854 4.340 -0.000 0.000 0.283 267 L C -0.322 176.640 176.870 0.154 0.000 1.015 267 L CA -0.805 54.161 54.840 0.210 0.000 0.831 267 L CB 1.497 43.667 42.059 0.185 0.000 1.217 267 L HN 0.739 nan 8.230 nan 0.000 0.420 268 E N 5.085 125.367 120.200 0.137 0.000 2.028 268 E HA 0.514 4.864 4.350 -0.000 0.000 0.266 268 E C -0.887 175.760 176.600 0.078 0.000 0.962 268 E CA -0.084 56.359 56.400 0.071 0.000 0.784 268 E CB 1.103 30.832 29.700 0.049 0.000 1.114 268 E HN 0.418 nan 8.360 nan 0.000 0.414 269 L N 1.295 122.586 121.223 0.113 0.000 2.313 269 L HA 0.868 5.208 4.340 -0.000 0.000 0.268 269 L C 0.564 177.522 176.870 0.147 0.000 1.010 269 L CA -1.201 53.727 54.840 0.148 0.000 0.814 269 L CB 1.853 44.017 42.059 0.175 0.000 1.304 269 L HN 0.499 nan 8.230 nan 0.000 0.441 270 G N -0.907 108.023 108.800 0.217 0.000 2.660 270 G HA2 0.762 4.722 3.960 -0.000 0.000 0.294 270 G HA3 0.762 4.722 3.960 -0.000 0.000 0.294 270 G C -1.217 173.796 174.900 0.189 0.000 1.369 270 G CA -0.499 44.733 45.100 0.220 0.000 0.912 270 G HN 0.904 nan 8.290 nan 0.000 0.479 271 G N -0.431 108.428 108.800 0.097 0.000 2.405 271 G HA2 0.507 4.467 3.960 -0.000 0.000 0.303 271 G HA3 0.507 4.467 3.960 -0.000 0.000 0.303 271 G C -0.283 174.615 174.900 -0.002 0.000 1.644 271 G CA -0.254 44.832 45.100 -0.022 0.000 0.899 271 G HN 1.232 nan 8.290 nan 0.000 0.667 272 K N -0.334 120.043 120.400 -0.039 0.000 3.077 272 K HA -0.151 4.169 4.320 -0.000 0.000 0.264 272 K C 0.765 177.410 176.600 0.075 0.000 1.008 272 K CA 1.028 57.321 56.287 0.009 0.000 0.740 272 K CB -1.632 30.876 32.500 0.014 0.000 1.273 272 K HN 0.877 nan 8.250 nan 0.000 0.477 273 S N 2.051 117.823 115.700 0.120 0.000 2.516 273 S HA 0.163 4.633 4.470 -0.000 0.000 0.282 273 S C -2.005 172.731 174.600 0.227 0.000 1.286 273 S CA -0.729 57.584 58.200 0.189 0.000 1.066 273 S CB 0.689 64.072 63.200 0.304 0.000 0.884 273 S HN 0.182 nan 8.310 nan 0.000 0.491 274 P HA 0.175 nan 4.420 nan 0.000 0.286 274 P C -1.096 176.413 177.300 0.348 0.000 1.269 274 P CA -0.573 62.718 63.100 0.318 0.000 0.787 274 P CB 0.472 32.351 31.700 0.299 0.000 0.920 275 N N 3.859 122.764 118.700 0.341 0.000 2.518 275 N HA 0.311 5.051 4.740 -0.000 0.000 0.254 275 N C -0.719 174.982 175.510 0.318 0.000 0.979 275 N CA -0.634 52.632 53.050 0.360 0.000 0.930 275 N CB 0.510 39.117 38.487 0.200 0.000 1.152 275 N HN 0.308 nan 8.380 nan 0.000 0.505 276 I N 4.748 125.513 120.570 0.325 0.000 2.297 276 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 276 I C -0.144 176.167 176.117 0.323 0.000 1.033 276 I CA -0.686 60.767 61.300 0.255 0.000 1.253 276 I CB 0.931 38.971 38.000 0.066 0.000 1.396 276 I HN 0.372 nan 8.210 nan 0.000 0.476 277 I N 7.080 127.816 120.570 0.277 0.000 2.306 277 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 277 I C 0.248 176.537 176.117 0.287 0.000 1.036 277 I CA -0.526 60.896 61.300 0.203 0.000 1.221 277 I CB 0.686 38.593 38.000 -0.155 0.000 1.385 277 I HN 0.475 nan 8.210 nan 0.000 0.472 278 M N 3.879 123.659 119.600 0.299 0.000 2.247 278 M HA 0.165 4.645 4.480 -0.000 0.000 0.326 278 M C 1.667 178.053 176.300 0.144 0.000 1.134 278 M CA -0.105 55.349 55.300 0.257 0.000 1.136 278 M CB 0.758 33.500 32.600 0.237 0.000 1.454 278 M HN 0.667 nan 8.290 nan 0.000 0.467 279 S N 0.385 116.130 115.700 0.075 0.000 2.442 279 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 279 S C 0.805 175.455 174.600 0.083 0.000 1.007 279 S CA 1.353 59.584 58.200 0.051 0.000 0.965 279 S CB -0.508 62.696 63.200 0.007 0.000 0.773 279 S HN 0.748 nan 8.310 nan 0.000 0.504 280 D N 1.742 122.201 120.400 0.100 0.000 2.325 280 D HA 0.381 5.021 4.640 -0.000 0.000 0.225 280 D C 0.561 176.944 176.300 0.138 0.000 1.096 280 D CA 0.118 54.179 54.000 0.103 0.000 0.844 280 D CB -0.331 40.521 40.800 0.086 0.000 0.925 280 D HN 0.522 nan 8.370 nan 0.000 0.513 281 A N 0.479 123.405 122.820 0.176 0.000 2.366 281 A HA 0.191 4.511 4.320 -0.000 0.000 0.249 281 A C 0.274 177.995 177.584 0.229 0.000 1.084 281 A CA -0.419 51.763 52.037 0.242 0.000 0.794 281 A CB 0.278 19.459 19.000 0.302 0.000 1.034 281 A HN 0.154 nan 8.150 nan 0.000 0.491 282 D N 1.757 122.327 120.400 0.284 0.000 2.346 282 D HA 0.104 4.744 4.640 -0.000 0.000 0.260 282 D C 1.017 177.478 176.300 0.269 0.000 1.252 282 D CA -0.225 53.929 54.000 0.258 0.000 0.895 282 D CB 0.561 41.540 40.800 0.299 0.000 1.097 282 D HN 0.445 nan 8.370 nan 0.000 0.489 283 M N 4.207 123.924 119.600 0.194 0.000 2.082 283 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 283 M C 1.161 177.540 176.300 0.132 0.000 1.071 283 M CA 1.730 57.130 55.300 0.167 0.000 1.103 283 M CB -0.294 32.378 32.600 0.120 0.000 1.307 283 M HN 0.342 nan 8.290 nan 0.000 0.409 284 D N -1.036 119.442 120.400 0.130 0.000 2.104 284 D HA -0.261 4.379 4.640 -0.000 0.000 0.194 284 D C 1.911 178.321 176.300 0.183 0.000 0.994 284 D CA 1.606 55.674 54.000 0.112 0.000 0.830 284 D CB -0.709 40.162 40.800 0.118 0.000 0.959 284 D HN 0.668 nan 8.370 nan 0.000 0.452 285 W N 1.669 123.000 121.300 0.052 0.000 2.379 285 W HA -0.159 4.501 4.660 -0.000 0.000 0.307 285 W C 2.305 178.856 176.519 0.054 0.000 1.200 285 W CA 1.412 58.809 57.345 0.086 0.000 1.297 285 W CB 0.001 29.553 29.460 0.154 0.000 1.140 285 W HN -0.052 nan 8.180 nan 0.000 0.507 286 A N 0.290 123.127 122.820 0.028 0.000 1.940 286 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 286 A C 2.007 179.457 177.584 -0.224 0.000 1.176 286 A CA 2.121 53.968 52.037 -0.316 0.000 0.631 286 A CB -1.152 17.837 19.000 -0.019 0.000 0.814 286 A HN 0.171 nan 8.150 nan 0.000 0.446 287 V N -0.119 119.712 119.914 -0.139 0.000 2.261 287 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 287 V C 2.637 178.595 176.094 -0.226 0.000 1.047 287 V CA 2.471 64.566 62.300 -0.343 0.000 1.015 287 V CB -0.678 30.907 31.823 -0.396 0.000 0.642 287 V HN 0.708 nan 8.190 nan 0.000 0.446 288 E N -0.121 119.967 120.200 -0.187 0.000 2.085 288 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 288 E C 2.276 178.789 176.600 -0.145 0.000 0.994 288 E CA 1.467 57.784 56.400 -0.138 0.000 0.801 288 E CB -0.252 29.379 29.700 -0.116 0.000 0.743 288 E HN 0.503 nan 8.360 nan 0.000 0.453 289 Q N -0.440 119.127 119.800 -0.390 0.000 2.119 289 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 289 Q C 2.141 178.034 176.000 -0.179 0.000 0.972 289 Q CA 1.379 56.973 55.803 -0.349 0.000 0.847 289 Q CB -0.395 28.005 28.738 -0.564 0.000 0.903 289 Q HN 0.391 nan 8.270 nan 0.000 0.433 290 A N 0.075 122.748 122.820 -0.245 0.000 1.969 290 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 290 A C 1.884 179.450 177.584 -0.030 0.000 1.169 290 A CA 1.813 53.769 52.037 -0.136 0.000 0.635 290 A CB -0.667 18.392 19.000 0.097 0.000 0.810 290 A HN 0.464 nan 8.150 nan 0.000 0.445 291 H N -1.605 117.460 119.070 -0.007 0.000 2.326 291 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 291 H C 1.701 177.177 175.328 0.246 0.000 1.081 291 H CA 2.088 58.246 56.048 0.184 0.000 1.334 291 H CB -0.402 29.439 29.762 0.131 0.000 1.385 291 H HN 0.452 nan 8.280 nan 0.000 0.504 292 F N 0.915 120.899 119.950 0.057 0.000 2.102 292 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 292 F C 2.568 178.346 175.800 -0.037 0.000 1.105 292 F CA 1.653 59.669 58.000 0.027 0.000 1.239 292 F CB -0.802 38.175 39.000 -0.037 0.000 0.991 292 F HN 0.292 nan 8.300 nan 0.000 0.474 293 A N 0.276 122.977 122.820 -0.199 0.000 1.958 293 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 293 A C 2.146 179.463 177.584 -0.446 0.000 1.178 293 A CA 2.296 53.977 52.037 -0.593 0.000 0.642 293 A CB -1.108 17.197 19.000 -1.157 0.000 0.816 293 A HN 0.629 nan 8.150 nan 0.000 0.453 294 L N -3.128 117.860 121.223 -0.393 0.000 2.269 294 L HA 0.283 4.623 4.340 -0.000 0.000 0.200 294 L C 2.077 178.693 176.870 -0.424 0.000 1.069 294 L CA 0.780 55.363 54.840 -0.428 0.000 0.804 294 L CB -0.056 41.637 42.059 -0.610 0.000 0.987 294 L HN 0.291 nan 8.230 nan 0.000 0.468 295 F N -0.516 119.280 119.950 -0.257 0.000 2.502 295 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 295 F C 1.056 176.776 175.800 -0.134 0.000 1.111 295 F CA 0.156 58.018 58.000 -0.229 0.000 1.445 295 F CB -0.400 38.350 39.000 -0.416 0.000 1.081 295 F HN -0.045 nan 8.300 nan 0.000 0.558 296 F N 2.283 122.096 119.950 -0.228 0.000 2.623 296 F HA -0.118 4.409 4.527 -0.000 0.000 0.386 296 F C 1.209 176.965 175.800 -0.074 0.000 1.068 296 F CA -0.047 57.791 58.000 -0.269 0.000 1.265 296 F CB 0.104 38.664 39.000 -0.732 0.000 1.026 296 F HN 0.112 nan 8.300 nan 0.000 0.568 297 N N 3.557 121.812 118.700 -0.741 0.000 2.725 297 N HA -0.306 4.434 4.740 -0.000 0.000 0.251 297 N C -0.031 175.302 175.510 -0.295 0.000 1.031 297 N CA 1.398 54.044 53.050 -0.674 0.000 0.720 297 N CB -0.982 36.892 38.487 -1.021 0.000 0.930 297 N HN 0.784 nan 8.380 nan 0.000 0.543 298 Q N -2.239 117.490 119.800 -0.119 0.000 2.494 298 Q HA -0.168 4.172 4.340 -0.000 0.000 0.266 298 Q C 1.152 177.169 176.000 0.027 0.000 1.053 298 Q CA 2.203 58.004 55.803 -0.004 0.000 1.029 298 Q CB -1.871 26.852 28.738 -0.026 0.000 1.423 298 Q HN 1.231 nan 8.270 nan 0.000 0.516 299 G N -0.906 107.890 108.800 -0.006 0.000 2.155 299 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 299 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 299 G C 0.070 175.021 174.900 0.084 0.000 0.983 299 G CA 0.453 45.551 45.100 -0.004 0.000 0.676 299 G HN 0.455 nan 8.290 nan 0.000 0.528 300 Q N -0.102 119.723 119.800 0.043 0.000 3.150 300 Q HA 0.491 4.831 4.340 -0.000 0.000 0.297 300 Q C 0.099 176.095 176.000 -0.007 0.000 1.382 300 Q CA -0.040 55.810 55.803 0.078 0.000 1.059 300 Q CB 0.694 29.468 28.738 0.060 0.000 1.559 300 Q HN 0.441 nan 8.270 nan 0.000 0.548 301 C N -0.247 119.210 119.300 0.262 0.000 2.609 301 C HA 0.346 4.806 4.460 -0.000 0.000 0.313 301 C C 2.002 177.288 174.990 0.493 0.000 1.175 301 C CA -0.707 58.531 59.018 0.366 0.000 1.434 301 C CB 0.457 28.448 27.740 0.419 0.000 2.005 301 C HN 0.966 nan 8.230 nan 0.000 0.471 302 C N 1.677 121.245 119.300 0.448 0.000 2.411 302 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 302 C C 1.865 177.130 174.990 0.458 0.000 1.288 302 C CA 1.387 60.713 59.018 0.513 0.000 1.764 302 C CB -2.487 25.483 27.740 0.384 0.000 1.974 302 C HN 1.035 nan 8.230 nan 0.000 0.498 303 C N 1.111 120.719 119.300 0.513 0.000 2.563 303 C HA 0.758 5.218 4.460 -0.000 0.000 0.307 303 C C 1.220 176.532 174.990 0.536 0.000 1.371 303 C CA -0.858 58.478 59.018 0.530 0.000 1.772 303 C CB -2.430 25.742 27.740 0.720 0.000 2.283 303 C HN 0.738 nan 8.230 nan 0.000 0.570 304 A N 1.039 124.085 122.820 0.378 0.000 2.567 304 A HA 0.453 4.773 4.320 -0.000 0.000 0.240 304 A C 1.160 178.865 177.584 0.202 0.000 1.053 304 A CA 0.831 53.018 52.037 0.250 0.000 0.755 304 A CB -0.088 18.966 19.000 0.091 0.000 0.978 304 A HN 1.219 nan 8.150 nan 0.000 0.507 305 G N 1.860 110.698 108.800 0.063 0.000 3.008 305 G HA2 0.315 4.275 3.960 -0.000 0.000 0.272 305 G HA3 0.315 4.275 3.960 -0.000 0.000 0.272 305 G C 0.939 175.791 174.900 -0.080 0.000 0.764 305 G CA 0.380 45.474 45.100 -0.010 0.000 2.029 305 G HN 1.191 nan 8.290 nan 0.000 0.587 306 S N 0.630 116.310 115.700 -0.033 0.000 2.607 306 S HA 0.149 4.619 4.470 -0.000 0.000 0.224 306 S C 0.969 175.529 174.600 -0.067 0.000 0.969 306 S CA -0.142 58.012 58.200 -0.077 0.000 0.927 306 S CB 0.359 63.507 63.200 -0.086 0.000 0.772 306 S HN 0.416 nan 8.310 nan 0.000 0.533 307 R N 1.496 121.960 120.500 -0.059 0.000 2.545 307 R HA 0.288 4.628 4.340 -0.000 0.000 0.289 307 R C -1.304 174.886 176.300 -0.184 0.000 1.327 307 R CA -0.097 55.897 56.100 -0.176 0.000 1.040 307 R CB 1.505 31.725 30.300 -0.134 0.000 1.176 307 R HN 0.136 nan 8.270 nan 0.000 0.518 308 T N 4.094 118.524 114.554 -0.207 0.000 2.891 308 T HA 0.290 4.640 4.350 -0.000 0.000 0.315 308 T C -0.174 174.432 174.700 -0.155 0.000 1.054 308 T CA -0.158 61.876 62.100 -0.110 0.000 0.958 308 T CB -0.129 68.714 68.868 -0.043 0.000 1.008 308 T HN 0.186 nan 8.240 nan 0.000 0.521 309 F N 2.547 122.523 119.950 0.044 0.000 2.445 309 F HA 0.422 4.949 4.527 -0.000 0.000 0.359 309 F C 0.393 176.348 175.800 0.259 0.000 1.101 309 F CA -0.684 57.405 58.000 0.149 0.000 1.177 309 F CB 0.801 39.782 39.000 -0.032 0.000 1.110 309 F HN 0.181 nan 8.300 nan 0.000 0.522 310 V N 3.839 124.020 119.914 0.445 0.000 2.487 310 V HA 0.256 4.376 4.120 -0.000 0.000 0.298 310 V C -0.153 175.908 176.094 -0.056 0.000 1.028 310 V CA -1.158 61.219 62.300 0.129 0.000 0.860 310 V CB 1.541 33.229 31.823 -0.225 0.000 0.991 310 V HN 0.647 nan 8.190 nan 0.000 0.427 311 Q N 2.443 121.966 119.800 -0.460 0.000 2.311 311 Q HA 0.040 4.380 4.340 -0.000 0.000 0.272 311 Q C 1.438 177.235 176.000 -0.339 0.000 1.012 311 Q CA 0.256 55.496 55.803 -0.938 0.000 0.891 311 Q CB 0.860 29.198 28.738 -0.666 0.000 1.201 311 Q HN 0.945 nan 8.270 nan 0.000 0.391 312 E N 2.797 122.815 120.200 -0.304 0.000 2.136 312 E HA -0.343 4.007 4.350 -0.000 0.000 0.202 312 E C 0.311 176.899 176.600 -0.019 0.000 1.019 312 E CA 1.888 58.225 56.400 -0.105 0.000 0.819 312 E CB -0.080 29.545 29.700 -0.125 0.000 0.739 312 E HN 0.645 nan 8.360 nan 0.000 0.458 313 D N 0.907 121.277 120.400 -0.049 0.000 2.263 313 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 313 D C 1.990 178.312 176.300 0.036 0.000 0.971 313 D CA 1.511 55.509 54.000 -0.004 0.000 0.867 313 D CB -0.037 40.755 40.800 -0.014 0.000 0.929 313 D HN 0.650 nan 8.370 nan 0.000 0.492 314 I N -3.946 116.652 120.570 0.046 0.000 4.240 314 I HA 0.158 4.328 4.170 -0.000 0.000 0.331 314 I C 1.838 178.032 176.117 0.129 0.000 1.381 314 I CA -0.599 60.752 61.300 0.084 0.000 1.136 314 I CB -0.063 37.985 38.000 0.080 0.000 1.137 314 I HN -0.268 nan 8.210 nan 0.000 0.411 315 Y N 3.045 123.354 120.300 0.015 0.000 2.014 315 Y HA -0.342 4.208 4.550 -0.000 0.000 0.272 315 Y C 2.170 178.137 175.900 0.112 0.000 1.164 315 Y CA 2.500 60.628 58.100 0.047 0.000 1.114 315 Y CB -0.194 38.270 38.460 0.006 0.000 0.961 315 Y HN 0.216 nan 8.280 nan 0.000 0.489 316 D N 0.023 120.572 120.400 0.248 0.000 2.126 316 D HA -0.260 4.380 4.640 -0.000 0.000 0.190 316 D C 2.105 178.433 176.300 0.045 0.000 1.001 316 D CA 1.942 56.031 54.000 0.148 0.000 0.841 316 D CB -0.562 40.331 40.800 0.156 0.000 0.949 316 D HN 0.637 nan 8.370 nan 0.000 0.446 317 E N -0.481 119.758 120.200 0.065 0.000 2.051 317 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 317 E C 2.147 178.762 176.600 0.024 0.000 0.991 317 E CA 0.546 56.971 56.400 0.041 0.000 0.799 317 E CB -0.237 29.498 29.700 0.058 0.000 0.748 317 E HN 0.220 nan 8.360 nan 0.000 0.449 318 F N 0.704 120.598 119.950 -0.093 0.000 2.095 318 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 318 F C 2.104 177.808 175.800 -0.160 0.000 1.104 318 F CA 1.436 59.365 58.000 -0.118 0.000 1.232 318 F CB -0.282 38.641 39.000 -0.130 0.000 0.987 318 F HN -0.110 nan 8.300 nan 0.000 0.475 319 V N 0.469 120.370 119.914 -0.022 0.000 2.287 319 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 319 V C 2.365 178.387 176.094 -0.119 0.000 1.053 319 V CA 2.360 64.588 62.300 -0.119 0.000 1.027 319 V CB -0.779 30.883 31.823 -0.268 0.000 0.646 319 V HN 0.445 nan 8.190 nan 0.000 0.447 320 E N 0.007 120.152 120.200 -0.093 0.000 2.058 320 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 320 E C 2.452 178.982 176.600 -0.117 0.000 0.997 320 E CA 1.593 57.948 56.400 -0.076 0.000 0.801 320 E CB -0.058 29.616 29.700 -0.044 0.000 0.746 320 E HN 0.530 nan 8.360 nan 0.000 0.450 321 R N -0.160 120.237 120.500 -0.171 0.000 2.092 321 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 321 R C 2.615 178.756 176.300 -0.264 0.000 1.119 321 R CA 1.344 57.316 56.100 -0.213 0.000 0.970 321 R CB -0.088 30.063 30.300 -0.248 0.000 0.864 321 R HN 0.054 nan 8.270 nan 0.000 0.440 322 S N 0.291 115.784 115.700 -0.345 0.000 2.368 322 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 322 S C 2.101 176.637 174.600 -0.106 0.000 1.029 322 S CA 1.159 59.198 58.200 -0.269 0.000 0.988 322 S CB -0.124 62.905 63.200 -0.284 0.000 0.838 322 S HN 0.058 nan 8.310 nan 0.000 0.462 323 V N 2.178 122.037 119.914 -0.092 0.000 2.295 323 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 323 V C 2.681 178.728 176.094 -0.079 0.000 1.049 323 V CA 1.713 63.981 62.300 -0.054 0.000 1.024 323 V CB -1.271 30.524 31.823 -0.046 0.000 0.648 323 V HN 0.537 nan 8.190 nan 0.000 0.447 324 A N 0.456 123.215 122.820 -0.102 0.000 1.883 324 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 324 A C 2.313 179.810 177.584 -0.145 0.000 1.186 324 A CA 2.418 54.390 52.037 -0.109 0.000 0.624 324 A CB -0.570 18.365 19.000 -0.108 0.000 0.822 324 A HN 0.486 nan 8.150 nan 0.000 0.444 325 R N 0.060 120.443 120.500 -0.195 0.000 2.096 325 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 325 R C 2.107 178.203 176.300 -0.340 0.000 1.127 325 R CA 1.906 57.815 56.100 -0.318 0.000 0.968 325 R CB -0.797 29.249 30.300 -0.424 0.000 0.861 325 R HN 0.390 nan 8.270 nan 0.000 0.440 326 A N 0.638 123.351 122.820 -0.178 0.000 1.930 326 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 326 A C 1.946 179.434 177.584 -0.159 0.000 1.175 326 A CA 1.608 53.555 52.037 -0.150 0.000 0.627 326 A CB -0.368 18.615 19.000 -0.029 0.000 0.815 326 A HN 0.388 nan 8.150 nan 0.000 0.443 327 K N 0.402 120.732 120.400 -0.118 0.000 2.148 327 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 327 K C 2.130 178.671 176.600 -0.099 0.000 1.050 327 K CA 1.468 57.699 56.287 -0.094 0.000 0.942 327 K CB -0.135 32.320 32.500 -0.074 0.000 0.724 327 K HN 0.653 nan 8.250 nan 0.000 0.446 328 S N 0.744 116.371 115.700 -0.122 0.000 2.527 328 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 328 S C 0.922 175.459 174.600 -0.106 0.000 0.985 328 S CA -0.193 57.942 58.200 -0.109 0.000 0.921 328 S CB -0.139 62.990 63.200 -0.118 0.000 0.772 328 S HN 0.156 nan 8.310 nan 0.000 0.529 329 R N 2.053 122.476 120.500 -0.129 0.000 2.446 329 R HA 0.206 4.546 4.340 -0.000 0.000 0.314 329 R C -0.989 175.277 176.300 -0.058 0.000 1.003 329 R CA -0.138 55.908 56.100 -0.090 0.000 1.018 329 R CB 0.133 30.361 30.300 -0.121 0.000 0.945 329 R HN 0.155 nan 8.270 nan 0.000 0.419 330 V N 6.405 126.303 119.914 -0.026 0.000 2.470 330 V HA 0.089 4.209 4.120 -0.000 0.000 0.276 330 V C 0.163 176.258 176.094 0.002 0.000 1.040 330 V CA -0.228 62.062 62.300 -0.017 0.000 1.008 330 V CB 1.162 32.980 31.823 -0.008 0.000 0.990 330 V HN 0.473 nan 8.190 nan 0.000 0.477 331 V N 4.927 124.835 119.914 -0.010 0.000 2.435 331 V HA 0.999 5.119 4.120 -0.000 0.000 0.290 331 V C 0.650 176.702 176.094 -0.069 0.000 1.030 331 V CA 0.520 62.832 62.300 0.019 0.000 0.881 331 V CB 1.020 32.868 31.823 0.042 0.000 0.983 331 V HN 1.142 nan 8.190 nan 0.000 0.445 332 G N 3.329 112.102 108.800 -0.044 0.000 2.335 332 G HA2 0.141 4.101 3.960 -0.000 0.000 0.291 332 G HA3 0.141 4.101 3.960 -0.000 0.000 0.291 332 G C -0.966 173.936 174.900 0.004 0.000 1.261 332 G CA -0.845 44.138 45.100 -0.195 0.000 0.871 332 G HN 0.626 nan 8.290 nan 0.000 0.491 333 N N 2.059 120.749 118.700 -0.016 0.000 2.374 333 N HA 0.115 4.855 4.740 -0.000 0.000 0.269 333 N C -0.498 175.076 175.510 0.106 0.000 1.310 333 N CA -0.913 52.197 53.050 0.100 0.000 0.877 333 N CB 1.332 39.868 38.487 0.081 0.000 1.096 333 N HN 0.164 nan 8.380 nan 0.000 0.484 334 P HA -0.147 nan 4.420 nan 0.000 0.221 334 P C 0.919 178.157 177.300 -0.103 0.000 1.145 334 P CA 1.277 64.340 63.100 -0.061 0.000 0.795 334 P CB -0.050 31.530 31.700 -0.201 0.000 0.775 335 F N 0.074 120.064 119.950 0.067 0.000 2.558 335 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 335 F C 1.188 177.001 175.800 0.022 0.000 1.119 335 F CA -0.001 58.015 58.000 0.026 0.000 1.451 335 F CB -0.417 38.548 39.000 -0.058 0.000 1.091 335 F HN -0.088 nan 8.300 nan 0.000 0.563 336 D N -0.288 120.217 120.400 0.176 0.000 2.308 336 D HA 0.021 4.661 4.640 -0.000 0.000 0.251 336 D C 1.333 177.697 176.300 0.106 0.000 1.127 336 D CA 0.250 54.316 54.000 0.110 0.000 0.876 336 D CB 1.233 42.072 40.800 0.065 0.000 1.176 336 D HN 0.023 nan 8.370 nan 0.000 0.446 337 S N 3.514 119.271 115.700 0.096 0.000 2.440 337 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 337 S C 1.357 176.000 174.600 0.071 0.000 1.010 337 S CA 0.936 59.193 58.200 0.094 0.000 0.972 337 S CB -0.210 63.036 63.200 0.076 0.000 0.774 337 S HN 0.549 nan 8.310 nan 0.000 0.501 338 K N 0.752 121.184 120.400 0.052 0.000 2.365 338 K HA 0.092 4.412 4.320 -0.000 0.000 0.197 338 K C 0.166 176.791 176.600 0.041 0.000 1.042 338 K CA 0.487 56.796 56.287 0.038 0.000 0.987 338 K CB -0.191 32.320 32.500 0.019 0.000 0.779 338 K HN 0.312 nan 8.250 nan 0.000 0.484 339 T N 2.116 116.701 114.554 0.051 0.000 2.853 339 T HA 0.021 4.371 4.350 -0.000 0.000 0.298 339 T C 0.818 175.559 174.700 0.070 0.000 0.978 339 T CA 0.351 62.483 62.100 0.054 0.000 1.152 339 T CB 0.970 69.875 68.868 0.061 0.000 0.914 339 T HN 0.194 nan 8.240 nan 0.000 0.539 340 E N 1.737 121.978 120.200 0.069 0.000 2.290 340 E HA 0.048 4.398 4.350 -0.000 0.000 0.197 340 E C 0.791 177.449 176.600 0.096 0.000 0.948 340 E CA 0.154 56.611 56.400 0.094 0.000 0.895 340 E CB 0.582 30.338 29.700 0.093 0.000 0.865 340 E HN 0.570 nan 8.360 nan 0.000 0.486 341 Q N 0.453 120.303 119.800 0.083 0.000 2.292 341 Q HA 0.425 4.765 4.340 -0.000 0.000 0.270 341 Q C -0.531 175.551 176.000 0.136 0.000 1.024 341 Q CA -0.610 55.247 55.803 0.091 0.000 0.768 341 Q CB 1.733 30.522 28.738 0.086 0.000 1.250 341 Q HN 0.121 nan 8.270 nan 0.000 0.447 342 G N 3.224 112.077 108.800 0.088 0.000 2.510 342 G HA2 0.574 4.534 3.960 -0.000 0.000 0.280 342 G HA3 0.574 4.534 3.960 -0.000 0.000 0.280 342 G C -2.514 172.372 174.900 -0.024 0.000 1.386 342 G CA -1.005 44.153 45.100 0.097 0.000 1.047 342 G HN 0.574 nan 8.290 nan 0.000 0.527 343 P HA 0.216 nan 4.420 nan 0.000 0.278 343 P C -0.823 176.301 177.300 -0.294 0.000 1.266 343 P CA -0.469 62.196 63.100 -0.725 0.000 0.807 343 P CB 1.019 31.900 31.700 -1.364 0.000 1.094 344 Q N -0.031 119.670 119.800 -0.166 0.000 2.417 344 Q HA 0.058 4.398 4.340 -0.000 0.000 0.241 344 Q C 1.406 177.304 176.000 -0.170 0.000 1.008 344 Q CA -0.344 55.404 55.803 -0.091 0.000 0.901 344 Q CB 0.316 29.067 28.738 0.022 0.000 1.259 344 Q HN 0.195 nan 8.270 nan 0.000 0.489 345 V N 0.782 120.513 119.914 -0.305 0.000 2.324 345 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 345 V C 0.419 176.274 176.094 -0.398 0.000 1.060 345 V CA 2.777 64.804 62.300 -0.456 0.000 1.042 345 V CB -0.112 31.100 31.823 -1.019 0.000 0.650 345 V HN 1.000 nan 8.190 nan 0.000 0.450 346 D N -3.610 116.484 120.400 -0.510 0.000 2.692 346 D HA 0.122 4.762 4.640 -0.000 0.000 0.303 346 D C 0.602 176.243 176.300 -1.099 0.000 1.278 346 D CA -0.064 53.539 54.000 -0.663 0.000 0.852 346 D CB 0.755 41.258 40.800 -0.495 0.000 1.375 346 D HN 0.001 nan 8.370 nan 0.000 0.453 347 E N -0.644 118.814 120.200 -1.236 0.000 2.110 347 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 347 E C 1.167 177.575 176.600 -0.320 0.000 0.988 347 E CA 1.826 57.703 56.400 -0.872 0.000 0.804 347 E CB -0.072 29.358 29.700 -0.451 0.000 0.745 347 E HN 0.522 nan 8.360 nan 0.000 0.458 348 T N 1.025 115.409 114.554 -0.284 0.000 2.720 348 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 348 T C 1.764 176.392 174.700 -0.120 0.000 1.037 348 T CA 1.159 63.161 62.100 -0.162 0.000 1.144 348 T CB -0.135 68.639 68.868 -0.157 0.000 0.864 348 T HN 0.148 nan 8.240 nan 0.000 0.444 349 Q N 0.017 119.714 119.800 -0.171 0.000 2.123 349 Q HA 0.051 4.391 4.340 -0.000 0.000 0.199 349 Q C 2.048 178.043 176.000 -0.009 0.000 0.966 349 Q CA 0.873 56.625 55.803 -0.086 0.000 0.845 349 Q CB -0.680 27.964 28.738 -0.157 0.000 0.907 349 Q HN 0.528 nan 8.270 nan 0.000 0.439 350 F N 2.117 121.932 119.950 -0.226 0.000 2.065 350 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 350 F C 1.949 177.713 175.800 -0.059 0.000 1.112 350 F CA 1.671 59.589 58.000 -0.138 0.000 1.212 350 F CB -0.041 38.828 39.000 -0.218 0.000 0.975 350 F HN -0.026 nan 8.300 nan 0.000 0.476 351 K N -0.120 120.230 120.400 -0.084 0.000 2.103 351 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 351 K C 2.193 178.741 176.600 -0.088 0.000 1.052 351 K CA 1.281 57.481 56.287 -0.145 0.000 0.945 351 K CB -0.229 32.239 32.500 -0.053 0.000 0.722 351 K HN 0.214 nan 8.250 nan 0.000 0.443 352 K N 1.236 121.611 120.400 -0.041 0.000 2.057 352 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 352 K C 1.957 178.568 176.600 0.019 0.000 1.049 352 K CA 1.114 57.401 56.287 0.001 0.000 0.931 352 K CB 0.008 32.518 32.500 0.016 0.000 0.714 352 K HN 0.046 nan 8.250 nan 0.000 0.440 353 I N 0.811 121.375 120.570 -0.010 0.000 2.315 353 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 353 I C 1.979 178.134 176.117 0.065 0.000 1.117 353 I CA 0.886 62.193 61.300 0.012 0.000 1.404 353 I CB -0.129 37.872 38.000 0.002 0.000 1.071 353 I HN 0.149 nan 8.210 nan 0.000 0.419 354 L N 0.379 121.568 121.223 -0.056 0.000 2.093 354 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 354 L C 2.678 179.560 176.870 0.020 0.000 1.085 354 L CA 1.505 56.308 54.840 -0.063 0.000 0.755 354 L CB -1.128 40.799 42.059 -0.220 0.000 0.904 354 L HN 0.320 nan 8.230 nan 0.000 0.435 355 G N -0.941 107.874 108.800 0.024 0.000 2.422 355 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 355 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 355 G C 1.511 176.469 174.900 0.098 0.000 1.146 355 G CA 0.700 45.826 45.100 0.044 0.000 0.769 355 G HN 0.405 nan 8.290 nan 0.000 0.547 356 Y N 1.081 121.377 120.300 -0.006 0.000 2.200 356 Y HA -0.007 4.543 4.550 -0.000 0.000 0.290 356 Y C 2.524 178.441 175.900 0.028 0.000 1.137 356 Y CA 1.247 59.347 58.100 0.000 0.000 1.163 356 Y CB -0.083 38.382 38.460 0.009 0.000 0.988 356 Y HN 0.164 nan 8.280 nan 0.000 0.518 357 I N 0.807 121.542 120.570 0.275 0.000 2.226 357 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 357 I C 2.569 178.774 176.117 0.147 0.000 1.100 357 I CA 1.731 63.203 61.300 0.287 0.000 1.374 357 I CB -0.628 37.544 38.000 0.286 0.000 1.057 357 I HN 0.445 nan 8.210 nan 0.000 0.413 358 N N 0.580 119.322 118.700 0.070 0.000 2.120 358 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 358 N C 1.730 177.212 175.510 -0.047 0.000 1.024 358 N CA 2.070 55.135 53.050 0.026 0.000 0.852 358 N CB 0.034 38.529 38.487 0.014 0.000 1.003 358 N HN 0.258 nan 8.380 nan 0.000 0.424 359 T N -0.163 114.328 114.554 -0.106 0.000 2.720 359 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 359 T C 1.774 176.299 174.700 -0.292 0.000 1.037 359 T CA 1.388 63.383 62.100 -0.176 0.000 1.144 359 T CB -0.770 67.984 68.868 -0.190 0.000 0.864 359 T HN 0.482 nan 8.240 nan 0.000 0.444 360 G N 1.443 109.961 108.800 -0.469 0.000 2.418 360 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 360 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 360 G C 1.632 176.237 174.900 -0.491 0.000 1.158 360 G CA 0.805 45.431 45.100 -0.789 0.000 0.771 360 G HN 0.432 nan 8.290 nan 0.000 0.545 361 K N -0.099 120.211 120.400 -0.150 0.000 2.025 361 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 361 K C 2.727 179.305 176.600 -0.036 0.000 1.049 361 K CA 1.111 57.413 56.287 0.026 0.000 0.933 361 K CB -0.092 32.475 32.500 0.111 0.000 0.714 361 K HN 0.123 nan 8.250 nan 0.000 0.438 362 Q N 0.886 120.649 119.800 -0.062 0.000 2.226 362 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 362 Q C 1.265 177.221 176.000 -0.072 0.000 0.975 362 Q CA 1.317 57.087 55.803 -0.055 0.000 0.866 362 Q CB 0.020 28.726 28.738 -0.053 0.000 0.915 362 Q HN 0.479 nan 8.270 nan 0.000 0.440 363 E N -0.724 119.405 120.200 -0.118 0.000 2.489 363 E HA 0.118 4.468 4.350 -0.000 0.000 0.193 363 E C 0.625 177.167 176.600 -0.097 0.000 1.057 363 E CA 0.354 56.684 56.400 -0.116 0.000 0.866 363 E CB 0.323 29.927 29.700 -0.158 0.000 0.916 363 E HN 0.488 nan 8.360 nan 0.000 0.500 364 G N 1.117 109.869 108.800 -0.080 0.000 2.163 364 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.213 364 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.213 364 G C 0.330 175.208 174.900 -0.037 0.000 0.991 364 G CA -0.092 44.981 45.100 -0.045 0.000 0.653 364 G HN 0.423 nan 8.290 nan 0.000 0.518 365 A N 0.168 122.934 122.820 -0.091 0.000 2.425 365 A HA 0.614 4.934 4.320 -0.000 0.000 0.249 365 A C 0.618 178.289 177.584 0.145 0.000 1.084 365 A CA 0.546 52.552 52.037 -0.051 0.000 0.781 365 A CB 0.425 19.215 19.000 -0.349 0.000 1.019 365 A HN 0.534 nan 8.150 nan 0.000 0.490 366 K N 2.479 123.001 120.400 0.205 0.000 2.292 366 K HA 0.261 4.581 4.320 -0.000 0.000 0.290 366 K C -0.716 176.048 176.600 0.273 0.000 1.083 366 K CA -0.466 55.946 56.287 0.207 0.000 0.918 366 K CB 0.086 32.674 32.500 0.146 0.000 1.089 366 K HN 0.574 nan 8.250 nan 0.000 0.473 367 L N 6.612 127.966 121.223 0.219 0.000 2.456 367 L HA 0.067 4.407 4.340 -0.000 0.000 0.277 367 L C 0.306 177.143 176.870 -0.056 0.000 1.124 367 L CA 0.573 55.392 54.840 -0.036 0.000 0.880 367 L CB 0.326 42.365 42.059 -0.032 0.000 1.192 367 L HN 0.791 nan 8.230 nan 0.000 0.463 368 L N 4.723 125.889 121.223 -0.096 0.000 2.354 368 L HA 0.183 4.523 4.340 -0.000 0.000 0.212 368 L C 0.556 177.389 176.870 -0.063 0.000 1.091 368 L CA 0.275 55.088 54.840 -0.045 0.000 0.828 368 L CB -0.161 41.892 42.059 -0.010 0.000 0.973 368 L HN 0.832 nan 8.230 nan 0.000 0.461 369 C N -3.472 115.764 119.300 -0.107 0.000 3.292 369 C HA 0.726 5.186 4.460 -0.000 0.000 0.338 369 C C 0.706 175.634 174.990 -0.103 0.000 1.323 369 C CA -0.655 58.314 59.018 -0.081 0.000 1.232 369 C CB 0.811 28.520 27.740 -0.053 0.000 1.517 369 C HN 0.612 nan 8.230 nan 0.000 0.470 370 G N 0.815 109.577 108.800 -0.064 0.000 2.574 370 G HA2 0.335 4.295 3.960 -0.000 0.000 0.286 370 G HA3 0.335 4.295 3.960 -0.000 0.000 0.286 370 G C 1.386 176.249 174.900 -0.061 0.000 1.212 370 G CA 2.527 47.600 45.100 -0.045 0.000 0.979 370 G HN 3.331 nan 8.290 nan 0.000 0.557 371 G N -2.258 106.511 108.800 -0.052 0.000 2.213 371 G HA2 0.405 4.365 3.960 -0.000 0.000 0.226 371 G HA3 0.405 4.365 3.960 -0.000 0.000 0.226 371 G C 1.456 176.362 174.900 0.010 0.000 0.992 371 G CA 1.045 46.121 45.100 -0.040 0.000 0.632 371 G HN 2.555 nan 8.290 nan 0.000 0.511 372 G N -0.943 107.868 108.800 0.019 0.000 3.022 372 G HA2 0.677 4.637 3.960 -0.000 0.000 0.284 372 G HA3 0.677 4.637 3.960 -0.000 0.000 0.284 372 G C -0.224 174.713 174.900 0.062 0.000 1.375 372 G CA -0.793 44.323 45.100 0.028 0.000 0.902 372 G HN 0.594 nan 8.290 nan 0.000 0.538 373 I N 1.061 121.679 120.570 0.080 0.000 2.692 373 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 373 I C 1.469 177.684 176.117 0.163 0.000 1.159 373 I CA 0.071 61.479 61.300 0.180 0.000 1.423 373 I CB 1.652 39.787 38.000 0.225 0.000 1.380 373 I HN 0.554 nan 8.210 nan 0.000 0.580 374 A N 5.061 128.011 122.820 0.216 0.000 2.220 374 A HA 0.657 4.977 4.320 -0.000 0.000 0.211 374 A C 0.694 178.311 177.584 0.054 0.000 1.176 374 A CA 0.631 52.744 52.037 0.127 0.000 0.834 374 A CB 0.137 19.225 19.000 0.146 0.000 0.868 374 A HN 0.818 nan 8.150 nan 0.000 0.488 375 A N -0.320 122.567 122.820 0.112 0.000 2.605 375 A HA 0.497 4.817 4.320 -0.000 0.000 0.294 375 A C -0.162 177.480 177.584 0.097 0.000 1.062 375 A CA 0.152 52.201 52.037 0.020 0.000 0.682 375 A CB 0.338 19.230 19.000 -0.180 0.000 1.278 375 A HN 0.160 nan 8.150 nan 0.000 0.410 376 D N 0.112 120.538 120.400 0.043 0.000 2.347 376 D HA -0.008 4.632 4.640 -0.000 0.000 0.213 376 D C 0.619 176.939 176.300 0.033 0.000 0.985 376 D CA 0.424 54.457 54.000 0.055 0.000 0.879 376 D CB 0.539 41.356 40.800 0.029 0.000 0.919 376 D HN 0.466 nan 8.370 nan 0.000 0.526 377 R N 0.216 120.728 120.500 0.020 0.000 2.534 377 R HA 0.471 4.811 4.340 -0.000 0.000 0.301 377 R C 0.026 176.341 176.300 0.025 0.000 0.961 377 R CA 0.265 56.356 56.100 -0.015 0.000 0.871 377 R CB 1.614 31.902 30.300 -0.020 0.000 1.170 377 R HN 0.111 nan 8.270 nan 0.000 0.446 378 G N 2.345 110.998 108.800 -0.245 0.000 2.728 378 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.294 378 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.294 378 G C -0.980 173.412 174.900 -0.847 0.000 1.342 378 G CA -0.413 44.337 45.100 -0.583 0.000 0.866 378 G HN 0.649 nan 8.290 nan 0.000 0.534 379 Y N -0.129 119.695 120.300 -0.794 0.000 2.813 379 Y HA 0.529 5.079 4.550 -0.000 0.000 0.378 379 Y C 0.592 176.135 175.900 -0.594 0.000 1.023 379 Y CA -0.852 56.567 58.100 -1.135 0.000 1.567 379 Y CB 0.034 37.965 38.460 -0.881 0.000 1.492 379 Y HN 0.323 nan 8.280 nan 0.000 0.533 380 F N 1.632 121.547 119.950 -0.059 0.000 2.410 380 F HA 0.479 5.006 4.527 -0.000 0.000 0.348 380 F C 0.205 176.184 175.800 0.300 0.000 1.106 380 F CA -0.762 57.305 58.000 0.112 0.000 1.163 380 F CB 0.721 39.739 39.000 0.030 0.000 1.129 380 F HN 0.026 nan 8.300 nan 0.000 0.516 381 I N 2.546 123.358 120.570 0.403 0.000 2.545 381 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 381 I C -0.630 175.610 176.117 0.205 0.000 1.040 381 I CA -1.021 60.458 61.300 0.298 0.000 1.068 381 I CB 2.048 40.194 38.000 0.243 0.000 1.251 381 I HN 0.536 nan 8.210 nan 0.000 0.424 382 Q N 5.992 125.879 119.800 0.145 0.000 2.330 382 Q HA 0.161 4.501 4.340 -0.000 0.000 0.279 382 Q C -2.318 173.734 176.000 0.087 0.000 1.024 382 Q CA -1.528 54.327 55.803 0.087 0.000 0.900 382 Q CB -0.025 28.742 28.738 0.047 0.000 1.221 382 Q HN 0.247 nan 8.270 nan 0.000 0.396 383 P HA -0.052 nan 4.420 nan 0.000 0.262 383 P C -1.107 176.258 177.300 0.109 0.000 1.199 383 P CA 0.587 63.713 63.100 0.043 0.000 0.763 383 P CB 0.541 32.068 31.700 -0.290 0.000 0.790 384 T N 2.920 117.617 114.554 0.238 0.000 2.823 384 T HA 0.497 4.847 4.350 -0.000 0.000 0.279 384 T C -0.316 174.432 174.700 0.080 0.000 0.998 384 T CA -0.484 61.654 62.100 0.064 0.000 0.994 384 T CB 1.103 69.962 68.868 -0.015 0.000 0.960 384 T HN -0.054 nan 8.240 nan 0.000 0.448 385 V N 3.378 123.243 119.914 -0.082 0.000 2.531 385 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 385 V C -1.077 174.901 176.094 -0.193 0.000 1.034 385 V CA -0.916 61.366 62.300 -0.030 0.000 0.865 385 V CB 1.439 33.300 31.823 0.063 0.000 0.995 385 V HN 0.851 nan 8.190 nan 0.000 0.424 386 F N 2.225 122.214 119.950 0.064 0.000 2.444 386 F HA 0.764 5.291 4.527 -0.000 0.000 0.342 386 F C 0.896 176.730 175.800 0.056 0.000 1.121 386 F CA -0.352 57.674 58.000 0.043 0.000 0.997 386 F CB 2.133 41.140 39.000 0.012 0.000 1.130 386 F HN 0.618 nan 8.300 nan 0.000 0.454 387 G N 0.761 109.727 108.800 0.276 0.000 2.509 387 G HA2 0.321 4.281 3.960 -0.000 0.000 0.328 387 G HA3 0.321 4.281 3.960 -0.000 0.000 0.328 387 G C -0.501 174.540 174.900 0.235 0.000 1.194 387 G CA -0.638 44.612 45.100 0.251 0.000 0.967 387 G HN 0.732 nan 8.290 nan 0.000 0.488 388 D N -1.096 119.470 120.400 0.277 0.000 2.701 388 D HA -0.164 4.476 4.640 -0.000 0.000 0.235 388 D C 0.624 176.962 176.300 0.064 0.000 1.155 388 D CA 0.637 54.712 54.000 0.125 0.000 0.649 388 D CB -1.062 39.781 40.800 0.072 0.000 1.050 388 D HN 0.164 nan 8.370 nan 0.000 0.425 389 V N 0.719 120.672 119.914 0.064 0.000 2.775 389 V HA 0.048 4.168 4.120 -0.000 0.000 0.299 389 V C 0.866 176.950 176.094 -0.016 0.000 1.062 389 V CA 0.118 62.413 62.300 -0.009 0.000 1.063 389 V CB 1.728 33.529 31.823 -0.036 0.000 0.994 389 V HN 0.066 nan 8.190 nan 0.000 0.483 390 Q N 1.715 121.495 119.800 -0.032 0.000 2.301 390 Q HA 0.339 4.679 4.340 -0.000 0.000 0.267 390 Q C 0.258 176.255 176.000 -0.005 0.000 1.035 390 Q CA -0.772 55.027 55.803 -0.006 0.000 0.856 390 Q CB 1.575 30.306 28.738 -0.012 0.000 1.337 390 Q HN 0.666 nan 8.270 nan 0.000 0.450 391 D N 1.131 121.553 120.400 0.037 0.000 2.182 391 D HA -0.112 4.527 4.640 -0.000 0.000 0.201 391 D C 1.561 177.872 176.300 0.018 0.000 0.986 391 D CA 1.589 55.620 54.000 0.052 0.000 0.847 391 D CB -0.068 40.786 40.800 0.091 0.000 0.942 391 D HN 0.823 nan 8.370 nan 0.000 0.467 392 G N -0.203 108.598 108.800 0.002 0.000 2.572 392 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 392 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 392 G C 0.739 175.619 174.900 -0.034 0.000 1.133 392 G CA -0.153 44.940 45.100 -0.011 0.000 0.791 392 G HN 0.176 nan 8.290 nan 0.000 0.538 393 M N 0.852 120.419 119.600 -0.055 0.000 2.252 393 M HA 0.109 4.589 4.480 -0.000 0.000 0.333 393 M C 1.813 178.053 176.300 -0.100 0.000 1.111 393 M CA -0.007 55.234 55.300 -0.099 0.000 1.140 393 M CB 0.839 33.353 32.600 -0.143 0.000 1.538 393 M HN -0.080 nan 8.290 nan 0.000 0.448 394 T N 2.481 116.960 114.554 -0.125 0.000 2.759 394 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 394 T C 1.487 176.125 174.700 -0.103 0.000 1.042 394 T CA 1.530 63.571 62.100 -0.099 0.000 1.140 394 T CB -0.439 68.364 68.868 -0.109 0.000 0.864 394 T HN 0.765 nan 8.240 nan 0.000 0.455 395 I N -0.735 119.681 120.570 -0.256 0.000 3.334 395 I HA 0.265 4.435 4.170 -0.000 0.000 0.282 395 I C 2.038 178.137 176.117 -0.031 0.000 1.313 395 I CA 0.576 61.725 61.300 -0.251 0.000 1.396 395 I CB -0.328 37.256 38.000 -0.693 0.000 1.054 395 I HN 0.069 nan 8.210 nan 0.000 0.495 396 A N 0.975 123.760 122.820 -0.058 0.000 2.348 396 A HA 0.256 4.576 4.320 -0.000 0.000 0.224 396 A C 2.021 179.608 177.584 0.004 0.000 1.227 396 A CA -0.060 51.958 52.037 -0.032 0.000 0.885 396 A CB 0.026 18.996 19.000 -0.049 0.000 0.933 396 A HN 0.420 nan 8.150 nan 0.000 0.506 397 K N -0.615 119.793 120.400 0.013 0.000 2.462 397 K HA 0.154 4.473 4.320 -0.000 0.000 0.201 397 K C 0.354 176.970 176.600 0.028 0.000 1.268 397 K CA -0.012 56.288 56.287 0.021 0.000 0.933 397 K CB 0.821 33.328 32.500 0.012 0.000 1.162 397 K HN 0.430 nan 8.250 nan 0.000 0.527 398 E N 2.328 122.562 120.200 0.057 0.000 2.197 398 E HA 0.060 4.410 4.350 -0.000 0.000 0.281 398 E C -1.234 175.368 176.600 0.004 0.000 0.995 398 E CA -0.243 56.191 56.400 0.056 0.000 0.808 398 E CB 1.308 31.076 29.700 0.114 0.000 1.093 398 E HN -0.110 nan 8.360 nan 0.000 0.394 399 E N 3.899 124.020 120.200 -0.132 0.000 2.167 399 E HA 0.134 4.484 4.350 -0.000 0.000 0.284 399 E C 0.099 176.420 176.600 -0.466 0.000 1.016 399 E CA -0.239 55.938 56.400 -0.372 0.000 0.817 399 E CB 0.646 30.016 29.700 -0.550 0.000 1.080 399 E HN 0.600 nan 8.360 nan 0.000 0.397 400 I N 1.628 121.865 120.570 -0.556 0.000 4.018 400 I HA 0.356 4.526 4.170 -0.000 0.000 0.337 400 I C -0.135 175.897 176.117 -0.141 0.000 1.327 400 I CA -0.359 60.690 61.300 -0.419 0.000 1.100 400 I CB -0.579 36.949 38.000 -0.786 0.000 1.025 400 I HN 0.438 nan 8.210 nan 0.000 0.396 401 F N 1.698 121.573 119.950 -0.125 0.000 2.891 401 F HA -0.057 4.470 4.527 -0.000 0.000 0.272 401 F C 0.847 176.623 175.800 -0.040 0.000 1.004 401 F CA 0.520 58.493 58.000 -0.044 0.000 0.938 401 F CB -1.725 37.300 39.000 0.041 0.000 0.939 401 F HN 0.468 nan 8.300 nan 0.000 0.833 402 G N -0.137 108.663 108.800 0.001 0.000 2.725 402 G HA2 0.712 4.672 3.960 -0.000 0.000 0.288 402 G HA3 0.712 4.672 3.960 -0.000 0.000 0.288 402 G C -2.930 171.969 174.900 -0.001 0.000 1.399 402 G CA -1.283 43.827 45.100 0.016 0.000 0.859 402 G HN -0.138 nan 8.290 nan 0.000 0.479 403 P HA 0.245 nan 4.420 nan 0.000 0.225 403 P C -0.612 176.804 177.300 0.193 0.000 1.768 403 P CA -0.079 63.146 63.100 0.208 0.000 0.943 403 P CB 0.214 32.131 31.700 0.363 0.000 1.936 404 V N 2.937 122.849 119.914 -0.002 0.000 2.380 404 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 404 V C 0.346 176.428 176.094 -0.020 0.000 1.015 404 V CA -0.696 61.665 62.300 0.102 0.000 0.834 404 V CB 1.837 33.853 31.823 0.321 0.000 1.009 404 V HN 0.287 nan 8.190 nan 0.000 0.428 405 M N 4.027 123.589 119.600 -0.062 0.000 2.249 405 M HA 0.556 5.036 4.480 -0.000 0.000 0.351 405 M C -0.635 175.721 176.300 0.094 0.000 1.180 405 M CA -0.112 55.129 55.300 -0.099 0.000 1.127 405 M CB 1.257 33.779 32.600 -0.129 0.000 1.546 405 M HN 0.626 nan 8.290 nan 0.000 0.461 406 Q N 4.881 124.708 119.800 0.045 0.000 2.333 406 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 406 Q C -1.362 174.639 176.000 0.001 0.000 1.007 406 Q CA -0.011 55.831 55.803 0.065 0.000 0.810 406 Q CB 1.840 30.582 28.738 0.006 0.000 1.264 406 Q HN 0.687 nan 8.270 nan 0.000 0.452 407 I N 4.135 124.741 120.570 0.059 0.000 2.362 407 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 407 I C -0.900 175.276 176.117 0.099 0.000 0.994 407 I CA -0.916 60.418 61.300 0.057 0.000 1.158 407 I CB 0.854 38.913 38.000 0.099 0.000 1.315 407 I HN 0.333 nan 8.210 nan 0.000 0.451 408 L N 6.424 127.646 121.223 -0.000 0.000 2.333 408 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 408 L C -0.080 176.957 176.870 0.278 0.000 1.010 408 L CA -0.491 54.376 54.840 0.045 0.000 0.818 408 L CB 1.454 43.354 42.059 -0.265 0.000 1.306 408 L HN 0.464 nan 8.230 nan 0.000 0.430 409 K N 1.832 122.370 120.400 0.230 0.000 2.138 409 K HA 0.717 5.037 4.320 -0.000 0.000 0.263 409 K C -1.422 175.361 176.600 0.304 0.000 0.965 409 K CA -0.473 55.922 56.287 0.180 0.000 0.868 409 K CB 1.256 33.591 32.500 -0.274 0.000 1.083 409 K HN 0.538 nan 8.250 nan 0.000 0.443 410 F N 0.867 120.894 119.950 0.129 0.000 2.662 410 F HA 0.437 4.964 4.527 -0.000 0.000 0.312 410 F C 0.131 175.965 175.800 0.056 0.000 1.113 410 F CA -0.936 57.125 58.000 0.101 0.000 0.951 410 F CB 1.586 40.664 39.000 0.130 0.000 1.344 410 F HN 0.522 nan 8.300 nan 0.000 0.462 411 K N 0.084 120.537 120.400 0.088 0.000 2.266 411 K HA 0.209 4.529 4.320 -0.000 0.000 0.209 411 K C 0.283 176.916 176.600 0.055 0.000 1.065 411 K CA 1.075 57.342 56.287 -0.034 0.000 0.946 411 K CB 0.224 32.733 32.500 0.015 0.000 1.069 411 K HN 0.904 nan 8.250 nan 0.000 0.472 412 T N -2.051 112.633 114.554 0.217 0.000 2.952 412 T HA 0.266 4.616 4.350 -0.000 0.000 0.286 412 T C 1.166 176.040 174.700 0.290 0.000 1.024 412 T CA -0.847 61.370 62.100 0.195 0.000 1.029 412 T CB 1.456 70.378 68.868 0.089 0.000 1.094 412 T HN 0.192 nan 8.240 nan 0.000 0.515 413 I N 0.344 121.019 120.570 0.174 0.000 2.315 413 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 413 I C 2.159 178.326 176.117 0.084 0.000 1.117 413 I CA 1.419 62.791 61.300 0.121 0.000 1.404 413 I CB -0.032 37.975 38.000 0.012 0.000 1.071 413 I HN 0.769 nan 8.210 nan 0.000 0.419 414 E N 0.618 120.850 120.200 0.053 0.000 2.106 414 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 414 E C 1.955 178.580 176.600 0.042 0.000 0.984 414 E CA 1.304 57.753 56.400 0.081 0.000 0.806 414 E CB -0.187 29.540 29.700 0.044 0.000 0.750 414 E HN 0.522 nan 8.360 nan 0.000 0.458 415 E N 0.444 120.666 120.200 0.036 0.000 2.031 415 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 415 E C 2.126 178.663 176.600 -0.105 0.000 0.994 415 E CA 1.207 57.613 56.400 0.010 0.000 0.800 415 E CB -0.083 29.669 29.700 0.086 0.000 0.752 415 E HN 0.172 nan 8.360 nan 0.000 0.447 416 V N 0.581 120.361 119.914 -0.223 0.000 2.490 416 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 416 V C 2.332 178.132 176.094 -0.489 0.000 1.061 416 V CA 1.503 63.436 62.300 -0.610 0.000 1.064 416 V CB -0.051 31.031 31.823 -1.235 0.000 0.670 416 V HN 0.229 nan 8.190 nan 0.000 0.461 417 V N 0.756 120.521 119.914 -0.248 0.000 2.287 417 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 417 V C 2.688 178.676 176.094 -0.176 0.000 1.053 417 V CA 2.317 64.509 62.300 -0.180 0.000 1.027 417 V CB -1.494 30.291 31.823 -0.063 0.000 0.646 417 V HN 0.637 nan 8.190 nan 0.000 0.447 418 G N -0.385 108.337 108.800 -0.130 0.000 2.418 418 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 418 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 418 G C 1.737 176.567 174.900 -0.117 0.000 1.158 418 G CA 0.721 45.764 45.100 -0.096 0.000 0.771 418 G HN 0.455 nan 8.290 nan 0.000 0.545 419 R N 0.471 120.863 120.500 -0.180 0.000 2.092 419 R HA 0.099 4.439 4.340 -0.000 0.000 0.231 419 R C 2.982 179.166 176.300 -0.193 0.000 1.119 419 R CA 1.057 57.058 56.100 -0.164 0.000 0.970 419 R CB -0.313 29.866 30.300 -0.202 0.000 0.864 419 R HN 0.350 nan 8.270 nan 0.000 0.440 420 A N 1.474 124.059 122.820 -0.391 0.000 1.898 420 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 420 A C 1.679 179.207 177.584 -0.093 0.000 1.181 420 A CA 1.262 53.144 52.037 -0.259 0.000 0.620 420 A CB -0.285 18.500 19.000 -0.358 0.000 0.819 420 A HN 0.203 nan 8.150 nan 0.000 0.442 421 N N 0.535 119.168 118.700 -0.112 0.000 2.409 421 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 421 N C 0.434 175.925 175.510 -0.031 0.000 1.032 421 N CA 0.308 53.317 53.050 -0.068 0.000 0.898 421 N CB -0.456 37.986 38.487 -0.075 0.000 0.971 421 N HN 0.351 nan 8.380 nan 0.000 0.441 422 N N 1.440 120.125 118.700 -0.025 0.000 2.744 422 N HA -0.010 4.730 4.740 -0.000 0.000 0.290 422 N C -0.845 174.678 175.510 0.021 0.000 1.206 422 N CA 0.285 53.335 53.050 -0.000 0.000 1.119 422 N CB -0.155 38.335 38.487 0.005 0.000 1.449 422 N HN 0.045 nan 8.380 nan 0.000 0.514 427 L N 0.853 121.993 121.223 -0.138 0.000 2.095 427 L HA 0.749 5.089 4.340 -0.000 0.000 0.204 427 L C 1.126 177.837 176.870 -0.265 0.000 1.080 427 L CA 2.242 56.963 54.840 -0.199 0.000 0.759 427 L CB 0.005 42.040 42.059 -0.040 0.000 0.914 427 L HN 0.471 nan 8.230 nan 0.000 0.439 428 A N -2.094 120.637 122.820 -0.149 0.000 2.602 428 A HA 0.891 5.211 4.320 -0.000 0.000 0.290 428 A C -1.428 176.090 177.584 -0.110 0.000 1.114 428 A CA -0.088 51.815 52.037 -0.222 0.000 0.683 428 A CB 0.979 19.915 19.000 -0.107 0.000 1.281 428 A HN 0.428 nan 8.150 nan 0.000 0.416 429 A N -0.982 121.741 122.820 -0.162 0.000 2.601 429 A HA 1.017 5.337 4.320 -0.000 0.000 0.291 429 A C -0.696 176.956 177.584 0.113 0.000 1.075 429 A CA 0.070 52.127 52.037 0.034 0.000 0.671 429 A CB 0.740 19.704 19.000 -0.059 0.000 1.277 429 A HN 2.688 nan 8.150 nan 0.000 0.417 430 A N -0.250 122.750 122.820 0.300 0.000 2.572 430 A HA 0.793 5.113 4.320 -0.000 0.000 0.295 430 A C -1.494 176.273 177.584 0.305 0.000 1.072 430 A CA -0.471 51.788 52.037 0.370 0.000 0.691 430 A CB 1.549 21.011 19.000 0.771 0.000 1.291 430 A HN 1.794 nan 8.150 nan 0.000 0.404 431 V N 0.933 120.955 119.914 0.181 0.000 2.686 431 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 431 V C -1.542 174.607 176.094 0.092 0.000 1.065 431 V CA -0.311 62.103 62.300 0.189 0.000 0.894 431 V CB 1.596 33.480 31.823 0.101 0.000 1.004 431 V HN 0.723 nan 8.190 nan 0.000 0.424 432 F N 2.566 122.627 119.950 0.184 0.000 2.427 432 F HA 0.779 5.306 4.527 -0.000 0.000 0.348 432 F C 0.315 176.223 175.800 0.180 0.000 1.125 432 F CA -0.184 57.935 58.000 0.198 0.000 0.989 432 F CB 2.102 41.222 39.000 0.200 0.000 1.165 432 F HN 0.557 nan 8.300 nan 0.000 0.442 433 T N 1.797 116.512 114.554 0.269 0.000 2.775 433 T HA 0.313 4.663 4.350 -0.000 0.000 0.320 433 T C -0.081 174.714 174.700 0.158 0.000 1.597 433 T CA -0.669 61.555 62.100 0.206 0.000 1.022 433 T CB 1.602 70.569 68.868 0.165 0.000 1.485 433 T HN 0.642 nan 8.240 nan 0.000 0.494 434 K N 0.426 120.904 120.400 0.130 0.000 2.355 434 K HA 0.208 4.528 4.320 -0.000 0.000 0.198 434 K C -0.304 176.339 176.600 0.073 0.000 1.039 434 K CA -0.109 56.236 56.287 0.097 0.000 1.075 434 K CB 0.365 32.919 32.500 0.090 0.000 0.870 434 K HN 0.531 nan 8.250 nan 0.000 0.540 435 D N 1.116 121.562 120.400 0.076 0.000 2.295 435 D HA 0.020 4.660 4.640 -0.000 0.000 0.248 435 D C 0.939 177.274 176.300 0.058 0.000 1.154 435 D CA -0.287 53.749 54.000 0.060 0.000 0.857 435 D CB 1.032 41.868 40.800 0.059 0.000 1.117 435 D HN -0.148 nan 8.370 nan 0.000 0.468 436 L N 4.281 125.531 121.223 0.046 0.000 1.989 436 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 436 L C 1.283 178.184 176.870 0.051 0.000 1.071 436 L CA 1.995 56.861 54.840 0.043 0.000 0.749 436 L CB -0.499 41.580 42.059 0.033 0.000 0.890 436 L HN 0.520 nan 8.230 nan 0.000 0.431 437 D N -0.293 120.137 120.400 0.049 0.000 2.123 437 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 437 D C 2.210 178.563 176.300 0.089 0.000 0.992 437 D CA 1.458 55.493 54.000 0.059 0.000 0.833 437 D CB -0.100 40.721 40.800 0.035 0.000 0.954 437 D HN 0.418 nan 8.370 nan 0.000 0.455 438 K N 0.432 120.878 120.400 0.077 0.000 2.057 438 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 438 K C 2.127 178.813 176.600 0.143 0.000 1.049 438 K CA 1.085 57.436 56.287 0.108 0.000 0.931 438 K CB -0.071 32.483 32.500 0.089 0.000 0.714 438 K HN 0.032 nan 8.250 nan 0.000 0.440 439 A N 1.935 124.815 122.820 0.100 0.000 1.902 439 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 439 A C 1.852 179.475 177.584 0.065 0.000 1.181 439 A CA 1.614 53.696 52.037 0.076 0.000 0.623 439 A CB -0.430 18.602 19.000 0.053 0.000 0.818 439 A HN 0.218 nan 8.150 nan 0.000 0.443 440 N N -1.619 117.125 118.700 0.073 0.000 2.216 440 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 440 N C 1.603 177.154 175.510 0.070 0.000 1.017 440 N CA 1.558 54.641 53.050 0.056 0.000 0.861 440 N CB -0.545 37.975 38.487 0.055 0.000 0.986 440 N HN 0.667 nan 8.380 nan 0.000 0.428 441 Y N 1.690 121.987 120.300 -0.004 0.000 2.145 441 Y HA -0.093 4.457 4.550 -0.000 0.000 0.286 441 Y C 2.206 178.093 175.900 -0.021 0.000 1.145 441 Y CA 1.448 59.543 58.100 -0.009 0.000 1.148 441 Y CB -0.444 38.015 38.460 -0.001 0.000 0.981 441 Y HN -0.046 nan 8.280 nan 0.000 0.507 442 L N -0.212 121.054 121.223 0.072 0.000 2.056 442 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 442 L C 2.789 179.589 176.870 -0.116 0.000 1.078 442 L CA 1.547 56.359 54.840 -0.046 0.000 0.749 442 L CB -0.847 41.254 42.059 0.069 0.000 0.901 442 L HN 0.394 nan 8.230 nan 0.000 0.433 443 S N -0.738 114.919 115.700 -0.073 0.000 2.399 443 S HA -0.246 4.224 4.470 -0.000 0.000 0.231 443 S C 1.833 176.357 174.600 -0.126 0.000 1.022 443 S CA 1.123 59.265 58.200 -0.096 0.000 0.983 443 S CB -0.306 62.854 63.200 -0.067 0.000 0.803 443 S HN 0.488 nan 8.310 nan 0.000 0.480 444 Q N 1.138 120.855 119.800 -0.138 0.000 2.062 444 Q HA 0.242 4.582 4.340 -0.000 0.000 0.196 444 Q C 2.620 178.506 176.000 -0.191 0.000 0.967 444 Q CA 1.276 56.992 55.803 -0.146 0.000 0.832 444 Q CB -0.460 28.197 28.738 -0.136 0.000 0.899 444 Q HN 0.732 nan 8.270 nan 0.000 0.442 445 A N 0.635 123.271 122.820 -0.307 0.000 2.014 445 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 445 A C 0.914 178.367 177.584 -0.220 0.000 1.163 445 A CA 0.310 52.152 52.037 -0.325 0.000 0.652 445 A CB -0.357 18.291 19.000 -0.587 0.000 0.808 445 A HN 0.218 nan 8.150 nan 0.000 0.449 446 L N 1.014 122.115 121.223 -0.204 0.000 2.410 446 L HA 0.074 4.414 4.340 -0.000 0.000 0.273 446 L C 0.051 176.810 176.870 -0.185 0.000 1.144 446 L CA -0.124 54.608 54.840 -0.179 0.000 0.863 446 L CB 0.635 42.592 42.059 -0.169 0.000 1.140 446 L HN 0.384 nan 8.230 nan 0.000 0.463 447 Q N 3.954 123.655 119.800 -0.166 0.000 2.681 447 Q HA 0.529 4.869 4.340 -0.000 0.000 0.222 447 Q C -0.409 175.303 176.000 -0.481 0.000 1.258 447 Q CA -0.275 55.422 55.803 -0.177 0.000 1.014 447 Q CB 0.877 29.623 28.738 0.014 0.000 1.384 447 Q HN 0.695 nan 8.270 nan 0.000 0.570 448 A N 0.122 122.483 122.820 -0.765 0.000 2.539 448 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 448 A C 0.848 177.801 177.584 -1.051 0.000 1.073 448 A CA -0.423 51.115 52.037 -0.831 0.000 0.700 448 A CB 1.200 19.926 19.000 -0.458 0.000 1.296 448 A HN 0.572 nan 8.150 nan 0.000 0.405 449 G N -0.133 108.150 108.800 -0.861 0.000 2.422 449 G HA2 0.288 4.248 3.960 -0.000 0.000 0.218 449 G HA3 0.288 4.248 3.960 -0.000 0.000 0.218 449 G C 0.487 175.113 174.900 -0.457 0.000 1.140 449 G CA 1.668 46.440 45.100 -0.546 0.000 0.775 449 G HN 0.838 nan 8.290 nan 0.000 0.545 450 T N -0.328 113.904 114.554 -0.537 0.000 2.921 450 T HA 0.515 4.865 4.350 -0.000 0.000 0.297 450 T C -1.171 173.076 174.700 -0.756 0.000 1.013 450 T CA -0.399 61.323 62.100 -0.630 0.000 0.990 450 T CB 2.742 71.159 68.868 -0.750 0.000 1.023 450 T HN -0.100 nan 8.240 nan 0.000 0.447 451 V N 3.756 123.286 119.914 -0.640 0.000 2.444 451 V HA 0.477 4.597 4.120 -0.000 0.000 0.294 451 V C -0.813 175.020 176.094 -0.436 0.000 1.022 451 V CA -0.980 61.034 62.300 -0.477 0.000 0.850 451 V CB 1.485 33.145 31.823 -0.272 0.000 0.992 451 V HN 0.767 nan 8.190 nan 0.000 0.426 452 W N 3.524 124.719 121.300 -0.174 0.000 2.417 452 W HA 0.655 5.315 4.660 -0.000 0.000 0.317 452 W C -0.606 175.808 176.519 -0.176 0.000 1.121 452 W CA -0.762 56.471 57.345 -0.186 0.000 1.208 452 W CB 1.908 31.224 29.460 -0.241 0.000 1.253 452 W HN 0.254 nan 8.180 nan 0.000 0.533 453 V N 4.750 124.687 119.914 0.040 0.000 2.378 453 V HA 0.134 4.254 4.120 -0.000 0.000 0.288 453 V C 0.135 176.118 176.094 -0.185 0.000 1.016 453 V CA -0.869 61.380 62.300 -0.086 0.000 0.840 453 V CB 1.016 32.821 31.823 -0.030 0.000 0.994 453 V HN 0.674 nan 8.190 nan 0.000 0.431 454 N N 2.270 120.635 118.700 -0.558 0.000 2.747 454 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 454 N C -0.300 175.126 175.510 -0.140 0.000 1.107 454 N CA 1.242 53.980 53.050 -0.519 0.000 0.707 454 N CB -1.140 37.376 38.487 0.047 0.000 1.054 454 N HN 1.066 nan 8.380 nan 0.000 0.555 455 C N -4.197 114.879 119.300 -0.374 0.000 3.253 455 C HA 0.806 5.266 4.460 -0.000 0.000 0.362 455 C C -1.222 173.790 174.990 0.036 0.000 1.487 455 C CA -1.328 57.712 59.018 0.037 0.000 1.179 455 C CB 1.755 29.526 27.740 0.053 0.000 1.660 455 C HN 0.305 nan 8.230 nan 0.000 0.438 456 Y N -0.089 120.004 120.300 -0.345 0.000 2.573 456 Y HA 0.451 5.001 4.550 -0.000 0.000 0.328 456 Y C -0.382 174.883 175.900 -1.058 0.000 1.170 456 Y CA 0.456 58.119 58.100 -0.729 0.000 1.078 456 Y CB 1.237 39.643 38.460 -0.090 0.000 1.341 456 Y HN 1.039 nan 8.280 nan 0.000 0.459 457 D N 2.009 121.112 120.400 -2.162 0.000 2.837 457 D HA -0.138 4.502 4.640 -0.000 0.000 0.230 457 D C -0.898 174.983 176.300 -0.698 0.000 1.152 457 D CA 1.051 54.430 54.000 -1.035 0.000 0.736 457 D CB -0.974 39.847 40.800 0.034 0.000 1.084 457 D HN 0.166 nan 8.370 nan 0.000 0.429 458 V N 1.604 120.910 119.914 -1.013 0.000 2.322 458 V HA 0.283 4.403 4.120 -0.000 0.000 0.258 458 V C 0.528 176.529 176.094 -0.156 0.000 1.074 458 V CA -0.178 61.922 62.300 -0.333 0.000 0.909 458 V CB -0.220 31.482 31.823 -0.202 0.000 1.090 458 V HN -0.023 nan 8.190 nan 0.000 0.486 459 F N 2.167 122.171 119.950 0.090 0.000 2.483 459 F HA 0.853 5.380 4.527 -0.000 0.000 0.329 459 F C 0.856 176.682 175.800 0.044 0.000 1.064 459 F CA -0.553 57.505 58.000 0.095 0.000 0.986 459 F CB 1.948 40.999 39.000 0.085 0.000 1.218 459 F HN 0.469 nan 8.300 nan 0.000 0.484 460 G N -0.423 108.488 108.800 0.186 0.000 2.667 460 G HA2 0.518 4.478 3.960 -0.000 0.000 0.298 460 G HA3 0.518 4.478 3.960 -0.000 0.000 0.298 460 G C -0.008 174.847 174.900 -0.076 0.000 1.377 460 G CA -0.358 44.766 45.100 0.041 0.000 0.964 460 G HN 0.857 nan 8.290 nan 0.000 0.493 461 A N 0.834 123.539 122.820 -0.192 0.000 2.019 461 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 461 A C 2.166 179.217 177.584 -0.889 0.000 1.164 461 A CA 2.062 53.848 52.037 -0.418 0.000 0.644 461 A CB -0.179 18.578 19.000 -0.405 0.000 0.805 461 A HN 0.644 nan 8.150 nan 0.000 0.449 462 Q N -0.387 118.929 119.800 -0.806 0.000 2.389 462 Q HA 0.140 4.480 4.340 -0.000 0.000 0.204 462 Q C 0.211 176.143 176.000 -0.113 0.000 0.944 462 Q CA 0.564 56.029 55.803 -0.564 0.000 0.908 462 Q CB -0.481 28.109 28.738 -0.247 0.000 1.002 462 Q HN 0.368 nan 8.270 nan 0.000 0.493 463 S N 3.234 118.886 115.700 -0.079 0.000 2.499 463 S HA 0.456 4.926 4.470 -0.000 0.000 0.279 463 S C -2.401 172.222 174.600 0.038 0.000 1.219 463 S CA -1.184 57.029 58.200 0.021 0.000 1.062 463 S CB 1.332 64.548 63.200 0.027 0.000 0.978 463 S HN 0.102 nan 8.310 nan 0.000 0.489 464 P HA 0.324 nan 4.420 nan 0.000 0.272 464 P C -1.068 176.274 177.300 0.071 0.000 1.223 464 P CA -0.238 62.882 63.100 0.034 0.000 0.784 464 P CB 0.325 31.944 31.700 -0.135 0.000 0.923 465 F N 1.574 121.451 119.950 -0.123 0.000 2.585 465 F HA 0.694 5.221 4.527 -0.000 0.000 0.319 465 F C -0.258 175.503 175.800 -0.064 0.000 1.165 465 F CA 0.126 58.076 58.000 -0.084 0.000 0.949 465 F CB 1.563 40.549 39.000 -0.024 0.000 1.218 465 F HN 0.531 nan 8.300 nan 0.000 0.453 466 G N 2.229 110.592 108.800 -0.729 0.000 2.506 466 G HA2 0.529 4.489 3.960 -0.000 0.000 0.292 466 G HA3 0.529 4.489 3.960 -0.000 0.000 0.292 466 G C -1.489 173.139 174.900 -0.454 0.000 1.425 466 G CA -0.189 44.603 45.100 -0.512 0.000 0.788 466 G HN 1.008 nan 8.290 nan 0.000 0.490 467 G N -1.721 106.942 108.800 -0.228 0.000 2.820 467 G HA2 0.644 4.604 3.960 -0.000 0.000 0.291 467 G HA3 0.644 4.604 3.960 -0.000 0.000 0.291 467 G C -1.340 173.664 174.900 0.173 0.000 1.323 467 G CA -0.604 44.432 45.100 -0.106 0.000 1.055 467 G HN 0.394 nan 8.290 nan 0.000 0.520 477 L N 0.188 121.394 121.223 -0.030 0.000 0.588 477 L HA -0.242 4.098 4.340 -0.000 0.000 0.356 477 L C 0.861 177.839 176.870 0.181 0.000 0.994 477 L CA 1.320 56.184 54.840 0.041 0.000 1.223 477 L CB -0.974 40.933 42.059 -0.253 0.000 0.021 477 L HN 1.065 nan 8.230 nan 0.000 0.092 478 G N 0.019 108.913 108.800 0.156 0.000 2.697 478 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.240 478 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.240 478 G C 0.382 175.440 174.900 0.262 0.000 1.346 478 G CA 0.831 46.092 45.100 0.269 0.000 0.887 478 G HN 1.116 nan 8.290 nan 0.000 0.569 479 E N -1.003 119.250 120.200 0.090 0.000 2.150 479 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 479 E C 2.173 178.526 176.600 -0.412 0.000 0.985 479 E CA 1.633 57.760 56.400 -0.455 0.000 0.814 479 E CB -0.139 29.290 29.700 -0.451 0.000 0.752 479 E HN 0.627 nan 8.360 nan 0.000 0.466 480 Y N -0.231 120.012 120.300 -0.096 0.000 2.315 480 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 480 Y C 2.420 178.273 175.900 -0.077 0.000 1.154 480 Y CA 0.996 59.051 58.100 -0.075 0.000 1.229 480 Y CB -0.604 37.838 38.460 -0.030 0.000 0.980 480 Y HN 0.153 nan 8.280 nan 0.000 0.540 481 G N -0.116 108.756 108.800 0.120 0.000 2.471 481 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 481 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 481 G C 1.497 176.431 174.900 0.056 0.000 1.125 481 G CA 0.735 45.902 45.100 0.112 0.000 0.775 481 G HN 0.395 nan 8.290 nan 0.000 0.548 482 L N -0.425 120.703 121.223 -0.158 0.000 2.240 482 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 482 L C 3.000 179.743 176.870 -0.211 0.000 1.106 482 L CA 0.594 55.229 54.840 -0.342 0.000 0.793 482 L CB -0.377 41.053 42.059 -1.049 0.000 0.927 482 L HN 0.227 nan 8.230 nan 0.000 0.446 483 Q N 0.437 120.154 119.800 -0.137 0.000 2.096 483 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 483 Q C 2.363 178.332 176.000 -0.053 0.000 0.982 483 Q CA 1.720 57.508 55.803 -0.024 0.000 0.850 483 Q CB -0.331 28.409 28.738 0.003 0.000 0.901 483 Q HN 0.563 nan 8.270 nan 0.000 0.422 484 A N -0.408 122.348 122.820 -0.107 0.000 2.168 484 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 484 A C 0.792 178.138 177.584 -0.398 0.000 1.152 484 A CA 0.716 52.600 52.037 -0.254 0.000 0.716 484 A CB -0.219 18.576 19.000 -0.341 0.000 0.794 484 A HN 0.413 nan 8.150 nan 0.000 0.465 485 Y N -0.633 119.640 120.300 -0.045 0.000 2.636 485 Y HA 0.247 4.797 4.550 -0.000 0.000 0.260 485 Y C 0.284 176.193 175.900 0.015 0.000 1.177 485 Y CA -0.010 58.073 58.100 -0.027 0.000 1.209 485 Y CB 0.708 39.141 38.460 -0.046 0.000 1.166 485 Y HN 0.081 nan 8.280 nan 0.000 0.531 486 T N 0.396 115.011 114.554 0.103 0.000 2.909 486 T HA 0.388 4.738 4.350 -0.000 0.000 0.299 486 T C -0.764 173.948 174.700 0.022 0.000 1.073 486 T CA -0.961 61.204 62.100 0.108 0.000 0.999 486 T CB 1.976 70.952 68.868 0.180 0.000 1.098 486 T HN -0.086 nan 8.240 nan 0.000 0.477 487 K N 1.614 122.040 120.400 0.043 0.000 2.182 487 K HA 0.683 5.003 4.320 -0.000 0.000 0.262 487 K C -0.956 175.654 176.600 0.017 0.000 0.957 487 K CA -0.762 55.538 56.287 0.021 0.000 0.842 487 K CB 1.931 34.465 32.500 0.057 0.000 1.099 487 K HN 0.259 nan 8.250 nan 0.000 0.438 488 V N 3.591 123.500 119.914 -0.008 0.000 2.407 488 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 488 V C -0.110 176.000 176.094 0.027 0.000 1.037 488 V CA -0.576 61.744 62.300 0.032 0.000 0.900 488 V CB 1.091 32.917 31.823 0.005 0.000 0.983 488 V HN 0.647 nan 8.190 nan 0.000 0.459 489 K N 3.235 123.658 120.400 0.039 0.000 2.244 489 K HA 0.589 4.909 4.320 -0.000 0.000 0.260 489 K C -0.682 175.875 176.600 -0.071 0.000 0.951 489 K CA -0.355 55.924 56.287 -0.012 0.000 0.826 489 K CB 1.567 34.067 32.500 0.001 0.000 1.108 489 K HN 0.692 nan 8.250 nan 0.000 0.433 490 T N 2.807 117.287 114.554 -0.123 0.000 2.794 490 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 490 T C -0.924 173.587 174.700 -0.314 0.000 0.987 490 T CA -0.609 61.362 62.100 -0.216 0.000 0.993 490 T CB 1.384 70.151 68.868 -0.168 0.000 0.939 490 T HN 0.301 nan 8.240 nan 0.000 0.449 491 V N 3.822 123.389 119.914 -0.579 0.000 2.407 491 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 491 V C -0.019 175.726 176.094 -0.583 0.000 1.018 491 V CA -0.719 61.207 62.300 -0.623 0.000 0.842 491 V CB 1.795 33.078 31.823 -0.900 0.000 0.996 491 V HN 0.988 nan 8.190 nan 0.000 0.426 492 T N 4.674 119.051 114.554 -0.295 0.000 2.809 492 T HA 0.552 4.902 4.350 -0.000 0.000 0.296 492 T C -0.344 174.359 174.700 0.006 0.000 1.015 492 T CA -0.372 61.624 62.100 -0.173 0.000 0.954 492 T CB 1.370 70.120 68.868 -0.197 0.000 0.950 492 T HN 0.327 nan 8.240 nan 0.000 0.450 493 V N 3.937 123.937 119.914 0.144 0.000 2.417 493 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 493 V C 0.444 176.755 176.094 0.362 0.000 1.024 493 V CA -1.166 61.288 62.300 0.257 0.000 0.861 493 V CB 1.658 33.671 31.823 0.317 0.000 0.985 493 V HN 0.755 nan 8.190 nan 0.000 0.436 494 K N 4.255 124.836 120.400 0.302 0.000 2.368 494 K HA 0.463 4.783 4.320 -0.000 0.000 0.282 494 K C -0.519 176.082 176.600 0.001 0.000 1.035 494 K CA -0.184 56.157 56.287 0.090 0.000 0.973 494 K CB 0.992 33.529 32.500 0.063 0.000 0.957 494 K HN 0.680 nan 8.250 nan 0.000 0.474 495 V N 1.769 121.615 119.914 -0.113 0.000 3.074 495 V HA 0.422 4.542 4.120 -0.000 0.000 0.314 495 V C -2.113 173.915 176.094 -0.110 0.000 1.117 495 V CA -2.015 60.250 62.300 -0.059 0.000 1.014 495 V CB 1.155 32.978 31.823 0.001 0.000 1.057 495 V HN 0.675 nan 8.190 nan 0.000 0.438 496 P HA -0.140 nan 4.420 nan 0.000 0.203 496 P C -0.154 177.097 177.300 -0.082 0.000 1.002 496 P CA 1.351 64.409 63.100 -0.071 0.000 0.964 496 P CB 0.090 31.758 31.700 -0.052 0.000 0.727 497 Q N -0.632 119.129 119.800 -0.065 0.000 2.275 497 Q HA 0.205 4.545 4.340 -0.000 0.000 0.266 497 Q C -0.846 175.128 176.000 -0.043 0.000 1.002 497 Q CA -0.756 55.013 55.803 -0.058 0.000 0.761 497 Q CB 1.106 29.818 28.738 -0.043 0.000 1.255 497 Q HN -0.083 nan 8.270 nan 0.000 0.446 498 K N 3.587 123.964 120.400 -0.038 0.000 2.350 498 K HA 0.209 4.529 4.320 -0.000 0.000 0.279 498 K C -0.925 175.674 176.600 -0.002 0.000 1.027 498 K CA 0.080 56.362 56.287 -0.008 0.000 0.969 498 K CB 0.591 33.101 32.500 0.017 0.000 0.954 498 K HN 0.571 nan 8.250 nan 0.000 0.474 499 N N 1.393 120.094 118.700 0.002 0.000 2.229 499 N HA 0.114 4.854 4.740 -0.000 0.000 0.298 499 N C -0.836 174.680 175.510 0.010 0.000 1.114 499 N CA -0.464 52.587 53.050 0.002 0.000 0.776 499 N CB 2.043 40.525 38.487 -0.009 0.000 1.501 499 N HN 0.762 nan 8.380 nan 0.000 0.474 500 S N 0.000 115.708 115.700 0.013 0.000 2.498 500 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 500 S CA 0.000 58.210 58.200 0.017 0.000 1.107 500 S CB 0.000 63.209 63.200 0.016 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517